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# ZGB model with random distribution of inert sites

## I Introduction

The study of nonequilibrium phase transitions is a topic of growing interest due to its application to a variety of complex systems1,2: contact process, domain growth, catalysis, phase separation and transport phenomena. Although there is no general theory to account for nonequilibrium model systems, in recent years some progress has been achieved in understanding the stationary states of these systems employing approximate analytical methods and simulations. Some rigorous mathematical questions concerning the phase transitions of these complex interacting particle systems can be appreciated in the books of Liggett3 and Konno4.

In this paper we focus our attention on the phase transitions observed in the surface reaction model proposed by Ziff, Gulari and Barshad5 (ZGB), which describes some kinetic aspects of the oxidation of $`\mathrm{CO}`$ over a catalytic surface. In particular, here we consider a modified version of the ZGB model, where we incorporate a random distribution of inert sites on the catalytic surface. The original ZGB model is an irreversible lattice model for surface reactions based on the Langmuir-Hinshelwood mechanism, where the reactants must be adsorbed before reacting. The steps used to describe the ZGB model ( a lattice Markov process) are the following: Molecules of $`\mathrm{CO}`$ and $`\mathrm{O}_2`$ from a gaseous phase can be adsorbed onto the sites of a regular square lattice of identical sites. These molecules arrive at the surface according to their partial pressures in the gas mixture, that is, the probability of a $`\mathrm{CO}`$ molecule arriving is $`y_{\mathrm{co}}`$ and $`(1y_{\mathrm{co}})`$ for the $`\mathrm{O}_2`$ molecule. The $`\mathrm{CO}`$ molecule requires only a single vacant site to be adsorbed, while the $`\mathrm{O}_2`$ is adsorbed if it finds a nearest-neighbor pair of empty sites. Upon adsorption, the $`\mathrm{O}_2`$ molecule dissociates and the two free $`\mathrm{O}`$ atoms can react independently. If, after an adsorption step, a nearest-neighbor $`\mathrm{CO}\mathrm{O}`$ pair appears on the lattice, they immediately react, forming a $`\mathrm{CO}_2`$ molecule that goes to the gas phase, leaving two empty sites on the lattice. Therefore, in this adsorption controlled limit, only a single parameter ($`y_{\mathrm{co}}`$) is sufficient to describe the dynamics of the model.

The simulations performed by Ziff and co-workers have shown that the system exhibits two phase transitions between active and poisoned states: for $`y_{\mathrm{co}}y_1`$, an O-poisoned state is formed, while for $`y_{\mathrm{co}}y_2`$ the lattice is poisoned by $`\mathrm{CO}`$. For $`y_1<y_{\mathrm{co}}<y_2`$ a reactive steady-state is found, in which a nonzero number of vacant sites is present in the lattice. At $`y_1`$ the transition is continuous, whereas at $`y_2`$ the transition is of the first-order type. Using a mean field theory, Dickman6 qualitatively reproduced the phase diagram of the ZGB model and showed that, at the level of site approximation, only the first-order transition appears. However, employing the pair approximation, both continuous and first-order transitions are obtained.

We are interested on the effects of inert sites on the phase transitions of the ZGB model. We have investigated in detail the dependence of the phase transitions on the concentration of inert sites. This problem presents some experimental interest in the automobile industry, where lead particles are deposited over the catalyst during the exhaust of the gases after combustion. This affects the efficiency of the catalytic surface due to the pinning of these lead particles on the surface, forbidding the adsorption of $`\mathrm{CO}`$ and $`\mathrm{O}_2`$ molecules at the lead positions and reducing the reaction paths. Hovi and co-workers7, have studied by computer simulations the effect of preadsorbed poison and promoters on the irreversible ZGB model. They calculated the coverage of species as a function of the concentration of inert sites for a wide range of values, finding the interesting result that the first-order transition changes to a continuous one at a critical value of the concentration. Cortés and Valencia8 have also reported some results concerning random impurities distributed over the catalyst, in which they observed the change of the first-order transition into a continuous one as one increases the concentration of impurities. Albano9 simulated the ZGB model on incipient percolation clusters (IPC’s) with a fractal dimension of 1.90. He showed that both transitions, at $`y_1`$ and $`y_2`$ are continuous, and that for an infinite lattice, in which $`y_{\mathrm{co}}`$ is larger than 0.408, the reactions stop at finite times because the IPC’s are poisoned by pure $`\mathrm{CO}`$. Casties et al.10 also performed a Monte Carlo simulation of the $`\mathrm{CO}`$ oxidation on probabilistic fractals. They observed a change in the character of the transition at $`y_2`$ from first order on regular lattices to second order on percolation clusters (for $`p`$ larger than $`p_c=0.593`$, which is the percolation threshold on the square lattice).

In this work we have performed mean-field ( site and pair approximations) calculations and Monte Carlo simulations for different values of the concentration of inert sites. The model studied here is a variant of the original ZGB model, where inert sites are randomly distributed over the lattice. Our approach is close related to that presented by Vigil and Willmore11 to study the effects of spatial correlations on the oscillatory behavior of a modified ZGB model, where defects are continually added and desorbed from the surface. In their studies, they considered the mean-field site and pair approximations, as well as Monte Carlo simulations. In the present work we have determined the phase diagram for different concentrations, and the spinodal and transition lines as a function of the concentration of inert sites. We have constructed hysteresis curves to find the critical concentration at which the first-order transition changes into a continuous one. This paper is organized as follows: in Sec. II we present the results obtained within the site approximation; in Sec. III we introduce the pair approximation equations and show the results obtained using this scheme; Sec. IV presents the results of simulations, and finally, in Sec. V we present our conclusions.

## II Site approximation

We take a square lattice as our catalytic surface. A fraction $`n_d`$ of the sites is randomly distributed over the lattice representing the pinned inert sites. The remaining sites of the lattice can be vacant, or occupied by either $`\mathrm{O}`$ atoms or $`\mathrm{CO}`$ molecules. The ZGB model is described by the following steps:

$`\mathrm{CO}(\mathrm{g})+v\mathrm{CO}(\mathrm{a}),`$ (1)
$`\mathrm{O}_2(\mathrm{g})+2v2\mathrm{O}(\mathrm{a}),`$ (2)
$`\mathrm{CO}(\mathrm{a})+\mathrm{O}(\mathrm{a})\mathrm{CO}_2(\mathrm{g})+2v,`$ (3)
where the labels $`g`$ and $`a`$ denote the gaseous phase and an adsorbed reactant on the surface, respectively, and $`v`$ indicates a vacant site. Steps (1) and (2) indicate the adsorption of the species, whereas the third step is the proper reaction, between distinct species located at adjacent sites of the lattice. In the site approximation the time evolution equations of the concentrations are given by

$`{\displaystyle \frac{d\mathrm{n}_\mathrm{o}}{dt}}`$ $`=`$ $`y_{\mathrm{co}}n_v(1(1\mathrm{n}_\mathrm{o})^4)+2(1y_{\mathrm{co}})n_v^2(1n_{\mathrm{co}})^3,`$ (4)
$`{\displaystyle \frac{dn_{\mathrm{co}}}{dt}}`$ $`=`$ $`y_{\mathrm{co}}n_v(1\mathrm{n}_\mathrm{o})^42(1y_{\mathrm{co}})n_v^2(1(1n_{\mathrm{co}})^3),`$ (5)
where $`\mathrm{n}_\mathrm{o}`$, $`n_{\mathrm{co}}`$ and $`n_v`$ represent, respectively, the coverages of $`\mathrm{O}`$, $`\mathrm{CO}`$ and blank sites in the lattice. $`y_{\mathrm{co}}`$ gives the arrival probability of a $`\mathrm{CO}`$ molecule. In addition, there is the following constraint among the concentrations

$$n_{\mathrm{co}}+\mathrm{n}_\mathrm{o}+n_v+n_d=1.$$
(6)
The steady-state solutions of the above system of equations are given by $`n_v=0`$, that corresponds to a poisoned surface, and

$`n_v`$ $`=`$ $`{\displaystyle \frac{y_{\mathrm{co}}}{2(1y_{\mathrm{co}})}}=Y.`$ (7)
Inserting Eq. (7) into Eq. (4) we obtain an expression for the steady-state values of the concentration $`n_{\mathrm{co}}`$:

$`(n_{\mathrm{co}}+Y+n_d)^4+(1n_{\mathrm{co}})^31=0.`$ (8)
We exhibit in Fig. 1 a typical diagram for the coverages of $`\mathrm{CO}`$, $`\mathrm{O}`$ and vacant sites obtained for $`n_d=0.2`$. This diagram was obtained by integrating the equations of motion for the $`n_{\mathrm{co}}`$ and $`\mathrm{n}_\mathrm{o}`$ concentrations, starting from an initial condition in which the number of empty sites is $`n_v=1n_d`$. The site approximation does not give any continuous transition for all values of the concentration of inert sites. This was already pointed out by Dickman6 for the ZGB model without inert sites. We observe in Fig. 1, that the limit of stability of the reactive phase is $`y_s=0.467510`$, which corresponds to the spinodal point. Therefore, a reactive steady-state is found for all values of $`y_{\mathrm{co}}y_s`$. For values of $`y_{\mathrm{co}}>y_s`$, the system becomes poisoned, with a large amount of $`\mathrm{CO}`$ and a small concentration of $`\mathrm{O}`$ atoms. The presence of $`\mathrm{O}`$ atoms in the region $`y_{\mathrm{co}}>y_s`$ is due to the inert sites that can block some oxygen, and also to the simplicity of the site approximation, which does not forbid the formation of $`\mathrm{O}\mathrm{CO}`$ nearest-neighbor pairs in the lattice. The tolerance of these $`\mathrm{O}\mathrm{CO}`$ pairs also explains the absence of the continuous phase transition, which is observed in the simulations. Fig. 2 is a plot of the solutions $`n_{\mathrm{co}}`$ of Eq.(8) versus the parameter $`Y`$ for different values of concentration $`n_d`$ of inert sites. We obtain two solutions, which we call $`n_{\mathrm{co}}^>`$ and $`n_{\mathrm{co}}^<`$, that join together at the spinodal point. For instance, for $`n_d=0`$ the value we find is $`Y=0.638986`$, which furnishes the value $`y_s=0.561013`$. We also note in Fig. 2 that, at the spinodal point, the concentration of $`n_{\mathrm{co}}`$ molecules remains the same irrespective of the value we choose for $`n_d`$. This special value is $`n_{\mathrm{co}}=0.1660`$. Then, the net effect of adding $`n_d`$ is to shift the curves horizontally. In this site approximation, solutions are possible only for values of $`n_d<0.638986`$. This happens because above this value the solution would correspond to the non-physical value $`y_{\mathrm{co}}<0`$. So, the meaning of the two solutions in Fig. 2 is the following: the branch $`n_{\mathrm{co}}^<`$ represents the stable steady-state solutions whereas the $`n_{\mathrm{co}}^>`$ branch gives the unstable solutions. These solutions were obtained after numerical integration of the equations of motion for $`n_{\mathrm{co}}`$ and $`\mathrm{n}_\mathrm{o}`$, starting from the state described by $`n_v=1n_d`$. For the initial condition $`n_v=Y`$ and $`n_{\mathrm{co}}`$ larger than $`n_{\mathrm{co}}^>`$ the system evolves to the poisoned state. The initial condition $`n_v=Y`$ and $`n_{\mathrm{co}}`$ less than $`n_{\mathrm{co}}^>`$ drives the system to the lower stable reactive solution $`n_{\mathrm{co}}^<`$.

Fig. 2 also shows that, as we approach the spinodal point for any value of $`n_d`$, the region of stability becomes narrower. Then, we expect that for some value of $`y_{\mathrm{co}}y_s`$ a first-order transition occurs, that is, the concentration $`n_{\mathrm{co}}`$ must increase abruptally from a small value ( reactive phase) to a large value (poisoned phase). Unfortunately, we cannot use here the usual thermodynamic considerations based on the minimization of a suitable thermodynamic potential. In order to find this first-order transition we adopt the same kinetic criteria employed by Dickman6, which was borrowed from the work of Ziff et al5. The phase transition was determined by choosing an initial state where half of the lattice was empty and the other half was completely filled with $`\mathrm{CO}`$. In this work we choose as our initial state, to solve the equations of motion for $`n_{\mathrm{co}}`$ and $`\mathrm{n}_\mathrm{o}`$, the values $`n_v=n_{\mathrm{co}}=\frac{1}{2}(1n_d)`$. It is clear that this choice is not the same as that considered by Ziff et al., because we cannot discriminate which sites are empty or not. The phase boundary is defined at the special value $`y_2`$ where the solution of the equations of motion changes from the reactive to the poisoned state as we vary the value of $`y_{\mathrm{co}}`$ for the same initial condition, as established above. For $`n_d=0`$ we obtain the same value found by Dickman. We exhibit in Fig. 3 the results obtained for the first-order transition and the spinodal points for $`n_d=0.2`$. The spinodal was obtained from the initial condition $`n_v=1n_d`$, and the first-order transition from the condition $`n_v=n_{\mathrm{co}}=\frac{1}{2}(1n_d)`$. For this particular value of $`n_d=0.2`$, we have $`y_2=0.3999`$ and $`y_s=0.4821`$. We have considered all values of the concentration of inert sites, and Fig. 4 shows the values of $`y_s`$ (dashed line) and $`y_2`$ (full line) as a function of the concentration of inert sites. At the particular value $`n_d=0.55`$ the two lines merge. For values of $`n_d>0.55`$ the transition still remains of the first-order type, although the number of vacant sites that stay in the active state is very small. For instance, for $`n_d=0.60`$, at the transition point ($`y_2=0.0725`$), the number of vacant sites changes from $`0.0388`$ in the active state, to $`2\times 10^8`$ in the poisoned state. Throughout our analysis we considered a given state to be active if the number of vacant sites is larger than $`10^6`$. We also exhibit in Fig. 5 the number of vacant sites $`n_v`$ at the active state as a function of the number of inert sites $`n_d`$, at the transition and spinodal points. We observe that for all values of $`n_d<0.55`$, the number of vacant sites at the spinodal point is always larger than that at the transition point.

## III Pair approximation

Let us consider the application of the pair approximation procedure to this ZGB model that includes inert sites. Here we introduce the pair probability $`P_{\alpha \beta }`$ of a random nearest neighbor pair of sites being occupied by species $`\alpha `$ and $`\beta `$. We have the following types of species: $`v`$, $`d`$, $`c`$, and $`\mathrm{O}`$, which represent, respectively, vacant, inert, carbon monoxide, and oxygen. As in the previous treatments 12,13 we need to consider only the changes that occur at a particular central pair in the lattice. In the table below we display the allowed and forbbiden (indicated by $`\times `$) nearest-neighbor pairs in the present model.

$`v`$ $`o`$ $`c`$ $`d`$  $`v`$ $`vv`$ $`vo`$ $`vc`$ $`vd`$  $`o`$  $`oo`$ $`\times `$ $`od`$  $`c`$  $`\times `$ $`cc`$ $`cd`$  $`d`$    $`dd`$

The next table also exhibits all the possible transitions among pairs. We obtain $`14`$ independent transitions, labelled by numbers in the range $`114`$. In the table transitions indicated by $`\times `$ are prohibited.

$`\frac{\text{from }}{\text{to }}`$ $`vv`$ $`vo`$ $`vc`$ $`vd`$ $`oo`$ $`od`$ $`cc`$ $`cd`$  $`vv`$  $`4`$ $`6`$ $`\times `$ $`\times `$ $`\times `$ $`12`$ $`\times `$  $`vo`$ $`1`$  $`\times `$ $`\times `$ $`10`$ $`\times `$ $`\times `$ $`\times `$  $`vc`$ $`2`$ $`\times `$  $`\times `$ $`\times `$ $`\times `$ $`13`$ $`\times `$  $`vd`$ $`\times `$ $`\times `$ $`\times `$  $`\times `$ $`11`$ $`\times `$ $`14`$  $`oo`$ $`3`$ $`5`$ $`\times `$ $`\times `$  $`\times `$ $`\times `$ $`\times `$  $`od`$ $`\times `$ $`\times `$ $`\times `$ $`8`$ $`\times `$  $`\times `$ $`\times `$  $`cc`$ $`\times `$ $`\times `$ $`7`$ $`\times `$ $`\times `$ $`\times `$  $`\times `$  $`cd`$ $`\times `$ $`\times `$ $`\times `$ $`9`$ $`\times `$ $`\times `$ $`\times `$

Then, we write the equations relating the probability of each element with the corresponding pair probabilities:

$$\begin{array}{c}P_v=P_{vv}+P_{vo}+P_{vc}+P_{vd},\\ P_o=P_{od}+P_{vo}+P_{oo},\\ P_c=P_{cd}+P_{vc}+P_{cc},\\ P_d=P_{dd}+P_{vd}+P_{od}+P_{cd}.\end{array}$$
(9)
The pair probabilities also satisfy the constraint

$`P_{vv}+P_{oo}+P_{cc}+P_{dd}+2(P_{vo}+P_{vc}+P_{vd}+P_{od}+P_{cd})=1.`$ (10)
Next, we need to write the time evolution equations for the pair probabilities. Examining the latter table we can construct the desired equations of evolution. We explicitly write the equations of motion for the pair probabilities $`P_{\alpha \beta }`$.

$`{\displaystyle \frac{dP_{vo}}{dt}}`$ $`=`$ $`t_1+t_{10}t_4t_5,`$ (11)
$`{\displaystyle \frac{dP_{vc}}{dt}}`$ $`=`$ $`t_2+t_{13}t_6t_7,`$ (12)
$`{\displaystyle \frac{dP_{vd}}{dt}}`$ $`=`$ $`t_{11}+t_{14}t_8t_9,`$ (13)
$`{\displaystyle \frac{dP_{oo}}{dt}}`$ $`=`$ $`t_3+2t_52t_{10},`$ (14)
$`{\displaystyle \frac{dP_{od}}{dt}}`$ $`=`$ $`t_8t_{11},`$ (15)
$`{\displaystyle \frac{dP_{cc}}{dt}}`$ $`=`$ $`2t_7t_{12}2t_{13},`$ (16)
$`{\displaystyle \frac{dP_{cd}}{dt}}`$ $`=`$ $`t_9t_{14},`$ (17)
$`{\displaystyle \frac{dP_{vv}}{dt}}`$ $`=`$ $`t_3+t_{12}2t_1+2t_42t_2+2t_6,`$ (18)
$`{\displaystyle \frac{dP_{dd}}{dt}}`$ $`=`$ $`0.`$ (19)
where $`t_1`$ to $`t_{14}`$ are the transition rates. The factors of two arising in the equation of motion for $`P_{vv}`$ are due to the fact that the pair probabilities $`P_{ij}`$ and $`P_{ji}`$ are equal by symmetry. For instance, from the pair $`vv`$ we can obtain, with the same probability, the different configurations $`ov`$ and $`vo`$. In general, the expressions for the transition rates are lengthy, and we present these transition rates in the Appendix.

In this pair approximation we cannot obtain analytical solutions as we have done in the site approximation. We solved the coupled set of eight nonlinear equations by the fourth-order Runge-Kutta method, searching for the stationary solutions. We considered the two different initial conditions as in the case of the site approximation.

Let us first consider the evolution from the initial state where $`P_v=1P_d`$, in which only the pairs $`vv`$, $`vd`$ and $`dd`$ are present in the lattice at $`t=0`$. Figure 6 shows the diagram of the model for $`P_d=0.2`$. For $`0<y_{\mathrm{co}}0.2299`$ the lattice poisons with oxygen. In the range $`0.2299<y_{\mathrm{co}}<0.4821`$ there is an active region, and for $`y_{\mathrm{co}}0.4821`$ the lattice poisons with $`\mathrm{CO}`$. When $`P_d=0`$, we found the same figures obtained by Dickman in his pair approximation. For instance, the site and pair approximations give the same value for the spinodal point $`y_s`$. However, when we consider some inert sites in the lattice, the spinodal point found in the site approximation is always smaller than that obtained within the pair approximation. For this particular value, $`P_d=0.2`$, the site approximation yields $`y_s=0.4675`$, whereas $`y_s=0.4821`$ is obtained by the pair approximation. The value of $`y_{\mathrm{co}}`$ at the continuous transition, which now arises in this pair approximation, decreases slightly with increasing values of the concentration of inert sites.

We also considered the solutions evolving from an initial condition where half of the free sites ($`P_v=1P_d`$) is filled with $`\mathrm{CO}`$ molecules and the other half left empty. In order to be close to the initial condition used in the simulation, we chose for the initial pair conditions $`P_{cc}=P_{vv}`$, $`P_{dv}=P_{dc}`$ and $`P_{vc}=0`$, which mimics a division of the lattice into two parts: on one side of the lattice we would have inert sites and $`\mathrm{CO}`$ molecules and, on the other side, vacant and inert sites. If $`P_d=0`$, we found for the transition between the active and CO-poisoned states the value $`y_2=0.5240`$, which agrees with the value found in the simulations. Fig. 7 displays the concentration of $`\mathrm{CO}`$ molecules at the transition point for which $`P_d=0.2`$. In this pair approximation, the values of $`y_s`$ and $`y_2`$ are very close. We also show in Fig. 8 the concentration of vacant sites as a function of the concentration of inert sites, at the transition point, and also at the spinodal point. Both curves join at $`P_d=0.50`$, and for $`P_d>0.60`$, we cannot observe any active state. As in the site approximation, an active state is defined only if $`P_v>10^6`$. Then, the calculations performed within the pair approximation give results that are very similar to those obtained by the site approximation, concerning the spinodal and transition points.

In addition, it was observed that initial conditions do not affect the point in which the continuous phase transition occurs. In Fig. 9 we exhibit the phase diagram for this ZGB model with inert sites. The size of the reactive window decreases as we increase the concentration of inert sites. We have plotted the transition line for the first-order transition and for the spinodal line, which gives the limit of stability of the reactive phase. The line separating the active and O-poisoned phases is a continuous transition line.

## IV Simulations

We have performed Monte Carlo simulations in the ZGB model with inert sites in order to check the results we have obtained in the site and pair approximations. The simulations were carried for different values of the concentration of inert sites $`P_d`$. For small values of $`P_d`$, we considered square lattices of linear size $`L=64`$, but for large values of $`P_d`$ we have used lattices of linear size up to $`L=150`$. The first step in the simulation is to randomly distribute the selected fraction $`P_d`$ of inert sites in the lattice. All simulations then started with a fraction of empty sites equal to $`P_v=1P_d`$. The $`\mathrm{CO}`$ molecules arrive at the surface with a probability $`y_{\mathrm{co}}`$ and the $`\mathrm{O}_2`$ molecules with probability $`1y_{\mathrm{co}}`$. The rules for adsorption and reaction of the species are exactly the same as in the original ZGB model5. Since adsorption of oxygen requires two nearest neighbor empty sites, the effect of the inert sites is to favour the adsorption of $`\mathrm{CO}`$ relatively to that of $`\mathrm{O}_2`$ molecules. In general, we have taken $`10^3`$ Monte Carlo steps (MCs) to attain the stationary states, and $`10^3`$ more to calculate the concentration averages at the stationary states. One MCs is equal to $`L\times L`$ trials of deposition of species, where $`L`$ is the linear size of the lattice. To speed up the simulations we worked with a suitable list of empty sites.

We exhibit in Fig. 10 the phase diagram of the model in the plane $`y_{\mathrm{co}}`$ versus $`P_d`$. It is similar to that obtained within the pair approximation. However, there is a fundamental difference between the transition line separating the active and CO-poisoned phases in both approaches. In the pair approximation the transition line is always of the first-order type, whereas in the simulations there is a critical concentration above which the transition becomes continuous. We have done detailed simulations to find the critical concentration at which the transition becomes continuous. We have found for the critical concentration of inert sites the value $`P_d^c=0.078`$. We arrived at this value by looking at the hysteresis loops in the curves of $`P_{\mathrm{co}}`$ versus $`y_{\mathrm{co}}`$ for different values of the concentration $`P_d`$, as we can see in Fig. 11. We proceed as follows: in Fig. 11a we fixed the concentration of inert sites at the value $`0.070`$ and the curve with circles, which is the proper transition curve, was obtained from an initial state where $`P_v=1P_d`$, that is, with a lattice almost empty. The curve with squares was determined from an initial state in which the lattice was almost covered by $`\mathrm{CO}`$. We have taken a fraction of only $`5\%`$ of randomly empty sites over the lattice at the starting time. Then, we clearly observe the hysteresis loop at the concentration $`P_d`$, which implies that the transition is of first-order. On the other hand, Fig. 11b, where the fraction of inert sites is $`P_d=0.080`$, does not exhibit the hysteresis loop and the transition is clearly a continuous one. The critical value of $`P_d^c=0.078`$ was obtained analysing the behavior of these curves in the range $`0.070<P_d<0.080`$. As we have pointed out in the Introduction, Hovi et al.7 had already observed the change in the nature of this transition as a function of the concentration. The phase boundary separating the active and the O-poisoned phases in Fig. 10 is continuous for all values of $`P_d`$. We have checked this fact by observing that no hysteresis loop was found for any value of $`P_d`$. The width of the active phase decreases with increasing values of $`P_d`$. For values of $`P_d>0.45`$ the lattice is poisoned (absence of empty sites) with different amounts of $`\mathrm{CO}`$ and $`\mathrm{O}`$ species. Due to finite size effects, this value is larger than the value 0.408 found by Albano9 in the limit of very large IPC’s.

We have also noted that the production rate of $`\mathrm{CO}_2`$ molecules attains its maximum value exactly at the first-order transition, for values of $`P_d<P_d^c`$. If $`P_d>P_d^c`$ the maximum production rate of $`\mathrm{CO}_2`$ molecules is located inside of the reactive window. This is seen in Fig. 12, where the circles indicate the points where the production rate of $`\mathrm{CO}_2`$ is maximum. In the site and pair approximations this maximum occurs always at the phase boundary, irrespective of the value of $`P_d`$. Fig. 13 shows the production rate $`R`$ of $`\mathrm{CO}_2`$ molecules as a function of $`P_d`$. As expected, the role of inert sites is also of blocking the reactions over the catalyst. The maximum production rate occurs at a surface free of impurities.

## V Conclusions

We have studied the effects of a random distribution of inert sites on the phase diagram of the ZGB model. We determined the time evolution equations for the concentrations of the different species over the catalytic surface within an effective field theory, at the level of site and pair approximations, and also performed Monte Carlo simulations on the model. We obtained the coverages of the species as function of the deposition rate of $`\mathrm{CO}`$ and of the concentration of inert sites. In the site and pair approximations we found the transition line and the limit of stability of the reactive phase. In the site approximation, the continuous transition between the O-poisoned and reactive states is absent for any values of the concentration of inert sites. The width of the reactive window exhibits the same behavior, as a function of concentration of inert sites, in both pair approximation and Monte Carlo simulations. However, the transition between the reactive and CO-poisoned phase is always of first-order in the site and pair approximations, whereas Monte Carlo simulations give a critical point where the transition changes nature. For values of the concentration of inert sites less than the critical value, the transition is first-order and above this value, it changes to a continuous one. The determination of this critical concentration was possible through the analysis of the hysteresis curves for different values of the concentration of inert sites. The production rate of $`\mathrm{CO}_2`$ molecules is maximum at the first-order transition, in both site and pair approximations. This is the case in the simulations, but the transition is of the first-order type. When the concentration of inert sites is greater than the critical value, the maximum production rate of $`\mathrm{CO}_2`$ molecules moves towards the reactive window. The overall effect of inert sites is to reduce the production of $`\mathrm{CO}_2`$ molecules.

## Acknowledgments

We would like to thank Ron Dickman by his many valuable suggestions, and Luis G. C. Rego by the critical reading of the manuscript. This work was supported by the Brazilian agencies CAPES, CNPq and FINEP.

## Transition rates in the pair approximation

We present the transition rates in the pair approximation, which we used in Section III to solve the time evolution equations for the pair probabilities. The transition rates are $`t_1`$ to $`t_{14}`$, which are given by

$`t_1`$ $`=`$ $`t_{1a}+t_{1b}`$ (20)
$`t_{1a}`$ $`=`$ $`(1y_{co})P_{vv}3{\displaystyle \frac{P_{vv}}{P_v}}\left(1{\displaystyle \frac{P_{vc}}{P_v}}\right)^2`$ (21)
$`t_{1b}`$ $`=`$ $`(1y_{co})P_{vv}\left(1{\displaystyle \frac{P_{vc}}{P_v}}\right)^3\left\{1\left(1{\displaystyle \frac{P_{vc}}{P_v}}\right)^3\right\}`$ (22)
$$t_2=y_{co}P_{vv}\left(1\frac{P_{vo}}{P_v}\right)^3$$
(23)
$$t_3=(1y_{co})P_{vv}\left(1\frac{P_{vc}}{P_v}\right)^6$$
(24)
$`t_4`$ $`=`$ $`t_{4a}+t_{4b}`$ (25)
$`t_{4a}`$ $`=`$ $`y_{co}P_{vo}\{(1{\displaystyle \frac{P_{vo}}{P_v}})^3+{\displaystyle \frac{3}{2}}{\displaystyle \frac{P_{vo}}{P_v}}(1{\displaystyle \frac{P_{vo}}{P_v}})^2+`$ (27)
$`\left({\displaystyle \frac{P_{vo}}{P_v}}\right)^2(1{\displaystyle \frac{P_{vo}}{P_v}}){\displaystyle \frac{1}{4}}\left({\displaystyle \frac{P_{vo}}{P_v}}\right)^3\}`$
$`t_{4b}`$ $`=`$ $`y_{co}P_{vo}\{3{\displaystyle \frac{P_{vo}}{P_o}}[(1{\displaystyle \frac{P_{vo}}{P_v}})^3+{\displaystyle \frac{3}{2}}{\displaystyle \frac{P_{vo}}{P_v}}(1{\displaystyle \frac{P_{vo}}{P_v}})^2+`$ (29)
$`\left({\displaystyle \frac{P_{vo}}{P_v}}\right)^2(1{\displaystyle \frac{P_{vo}}{P_v}})+{\displaystyle \frac{1}{4}}\left({\displaystyle \frac{P_{vo}}{P_v}}\right)^3]\}`$
$$t_5=(1y_{co})P_{vo}3\frac{P_{vv}}{P_v}\left(1\frac{P_{vc}}{P_v}\right)^2$$
(30)
$`t_6`$ $`=`$ $`t_{6a}+t_{6b}`$ (31)
$`t_{6a}`$ $`=`$ $`(1y_{co})P_{vc}3{\displaystyle \frac{P_{vv}}{P_v}}\left\{\left(1{\displaystyle \frac{P_{vc}}{P_v}}\right)^2+{\displaystyle \frac{P_{vc}}{P_v}}\left(1{\displaystyle \frac{P_{vc}}{P_v}}\right)+{\displaystyle \frac{1}{3}}\left({\displaystyle \frac{P_{vc}}{P_v}}\right)^2\right\}`$ (32)
$`t_{6b}`$ $`=`$ $`3(1y_{co})P_{vc}{\displaystyle \frac{P_{vc}}{P_c}}\left\{3{\displaystyle \frac{P_{vv}}{P_v}}\left[\left(1{\displaystyle \frac{P_{vc}}{P_v}}\right)^2+{\displaystyle \frac{P_{vc}}{P_v}}\left(1{\displaystyle \frac{P_{vc}}{P_v}}\right)+{\displaystyle \frac{1}{3}}\left({\displaystyle \frac{P_{vc}}{P_v}}\right)^2\right]\right\}`$ (33)
$$t_7=y_{co}P_{vc}\left(1\frac{P_{vo}}{P_v}\right)^3$$
(34)
$$t_8=(1y_{co})P_{vd}3\frac{P_{vv}}{P_v}\left(1\frac{P_{vc}}{P_v}\right)^2$$
(35)
$$t_9=y_{co}P_{vd}\left(1\frac{P_{vo}}{P_v}\right)^3$$
(36)
$`t_{10}`$ $`=`$ $`t_{10a}+t_{10b}`$ (37)
$`t_{10a}`$ $`=`$ $`y_{co}P_{oo}{\displaystyle \frac{P_{vo}}{P_o}}\{(1{\displaystyle \frac{P_{vo}}{P_v}})^3+{\displaystyle \frac{2}{3}}{\displaystyle \frac{P_{vo}}{P_v}}(1{\displaystyle \frac{P_{vo}}{P_v}})^2+\left({\displaystyle \frac{P_{vo}}{P_v}}\right)^2(1{\displaystyle \frac{P_{vo}}{P_v}})`$ (39)
$`+{\displaystyle \frac{1}{4}}\left({\displaystyle \frac{P_{vo}}{P_v}}\right)^3\}`$
$`t_{10b}`$ $`=`$ $`2y_{co}P_{oo}{\displaystyle \frac{P_{vo}}{P_o}}\{(1{\displaystyle \frac{P_{vo}}{P_v}})^2(1{\displaystyle \frac{P_{oo}}{P_o}})+{\displaystyle \frac{1}{2}}[{\displaystyle \frac{P_{oo}}{P_o}}(1{\displaystyle \frac{P_{vo}}{P_v}})^2`$ (42)
$`+2{\displaystyle \frac{P_{vo}}{P_v}}(1{\displaystyle \frac{P_{vo}}{P_v}})(1{\displaystyle \frac{P_{oo}}{P_o}})]+{\displaystyle \frac{1}{3}}({\displaystyle \frac{P_{vo}}{P_v}}\left)^2\right(1{\displaystyle \frac{P_{oo}}{P_o}})`$
$`+{\displaystyle \frac{2}{3}}{\displaystyle \frac{P_{vo}}{P_v}}(1{\displaystyle \frac{P_{vo}}{P_v}}){\displaystyle \frac{P_{oo}}{P_o}}+{\displaystyle \frac{1}{4}}\left({\displaystyle \frac{P_{vo}}{P_v}}\right)^2{\displaystyle \frac{P_{oo}}{P_o}}\}`$
$`t_{11}`$ $`=`$ $`t_{11a}+t_{11b}`$ (43)
$`t_{11a}`$ $`=`$ $`y_{co}P_{od}{\displaystyle \frac{P_{vo}}{P_o}}\{(1{\displaystyle \frac{P_{vo}}{P_v}})^3+{\displaystyle \frac{3}{2}}{\displaystyle \frac{P_{vo}}{P_v}}(1{\displaystyle \frac{P_{vo}}{P_v}})^2+\left({\displaystyle \frac{P_{vo}}{P_v}}\right)^2(1{\displaystyle \frac{P_{vo}}{P_v}})`$ (45)
$`+{\displaystyle \frac{1}{4}}\left({\displaystyle \frac{P_{vo}}{P_v}}\right)^3\}`$
$`t_{11b}`$ $`=`$ $`2y_{co}P_{od}{\displaystyle \frac{P_{vo}}{P_o}}\{(1{\displaystyle \frac{P_{vo}}{P_v}})^2(1{\displaystyle \frac{P_{od}}{P_d}})+{\displaystyle \frac{1}{2}}(1{\displaystyle \frac{P_{vo}}{P_v}})^2{\displaystyle \frac{P_{od}}{P_d}}`$ (48)
$`+{\displaystyle \frac{P_{vo}}{P_v}}\left(1{\displaystyle \frac{P_{vo}}{P_v}}\right)\left(1{\displaystyle \frac{P_{od}}{P_d}}\right)+{\displaystyle \frac{1}{3}}\left({\displaystyle \frac{P_{vo}}{P_v}}\right)^2\left(1{\displaystyle \frac{P_{od}}{P_d}}\right)`$
$`+{\displaystyle \frac{2}{3}}{\displaystyle \frac{P_{vo}}{P_v}}(1{\displaystyle \frac{P_{vo}}{P_v}}){\displaystyle \frac{P_{od}}{P_d}}+{\displaystyle \frac{1}{4}}\left({\displaystyle \frac{P_{vo}}{P_v}}\right)^2{\displaystyle \frac{P_{od}}{P_d}}\}`$
$`t_{12}`$ $`=`$ $`2(1y_{co})P_{cc}\left({\displaystyle \frac{P_{vc}}{P_c}}\right)^2\{(1{\displaystyle \frac{P_{vc}}{P_v}})^4+2(1{\displaystyle \frac{P_{vc}}{P_v}})^3{\displaystyle \frac{P_{vc}}{P_v}}`$ (51)
$`+{\displaystyle \frac{2}{3}}\left({\displaystyle \frac{P_{vc}}{P_v}}\right)^2\left(1{\displaystyle \frac{P_{vc}}{P_v}}\right)^2+\left({\displaystyle \frac{P_{vc}}{P_v}}\right)^2\left(1{\displaystyle \frac{P_{vc}}{P_v}}\right)^2`$
$`+{\displaystyle \frac{2}{3}}\left({\displaystyle \frac{P_{vc}}{P_v}}\right)^3(1{\displaystyle \frac{P_{vc}}{P_v}})+{\displaystyle \frac{1}{9}}\left({\displaystyle \frac{P_{vc}}{P_v}}\right)^4\}`$
$`t_{13}`$ $`=`$ $`t_{13a}+t_{13b}`$ (52)
$`t_{13a}`$ $`=`$ $`(1y_{co})P_{cc}{\displaystyle \frac{P_{vc}}{P_c}}3{\displaystyle \frac{P_{vv}}{P_v}}\left\{\left(1{\displaystyle \frac{P_{vc}}{P_v}}\right)^2+{\displaystyle \frac{P_{vc}}{P_v}}\left(1{\displaystyle \frac{P_{vc}}{P_v}}\right)+{\displaystyle \frac{1}{3}}\left({\displaystyle \frac{P_{vc}}{P_v}}\right)^2\right\}`$ (53)
$`t_{13b}`$ $`=`$ $`2(1y_{co})P_{cc}{\displaystyle \frac{P_{vc}}{P_c}}\{2{\displaystyle \frac{P_{vv}}{P_v}}[(1{\displaystyle \frac{P_{vc}}{P_v}})(1{\displaystyle \frac{P_{cc}}{P_c}})+{\displaystyle \frac{1}{2}}{\displaystyle \frac{P_{vc}}{P_v}}(1{\displaystyle \frac{P_{cc}}{P_c}})`$ (56)
$`+{\displaystyle \frac{1}{2}}(1{\displaystyle \frac{P_{vc}}{P_v}}){\displaystyle \frac{P_{cc}}{P_c}}+{\displaystyle \frac{1}{3}}{\displaystyle \frac{P_{vc}}{P_v}}{\displaystyle \frac{P_{cc}}{P_c}}]+{\displaystyle \frac{P_{vc}}{P_c}}[(1{\displaystyle \frac{P_{vc}}{P_v}})^2`$
$`+{\displaystyle \frac{P_{vc}}{P_v}}(1{\displaystyle \frac{P_{vc}}{P_v}})+{\displaystyle \frac{1}{3}}\left({\displaystyle \frac{P_{vc}}{P_v}}\right)^2]\times [{\displaystyle \frac{P_{vc}}{P_v}}(1{\displaystyle \frac{P_{vc}}{P_v}})+{\displaystyle \frac{2}{3}}\left({\displaystyle \frac{P_{vc}}{P_v}}\right)^2]\}`$
$`t_{14}`$ $`=`$ $`t_{14a}+t_{14b}`$ (57)
$`t_{14a}`$ $`=`$ $`(1y_{co})P_{cd}{\displaystyle \frac{P_{vc}}{P_c}}\left\{3{\displaystyle \frac{P_{vv}}{P_v}}\left[\left(1{\displaystyle \frac{P_{vc}}{P_v}}\right)^2+{\displaystyle \frac{P_{vc}}{P_v}}\left(1{\displaystyle \frac{P_{vc}}{P_v}}\right)+{\displaystyle \frac{1}{3}}\left({\displaystyle \frac{P_{vc}}{P_v}}\right)^2\right]\right\}`$ (58)
$`t_{14b}`$ $`=`$ $`2(1y_{co})P_{cd}{\displaystyle \frac{P_{vc}}{P_c}}\{2{\displaystyle \frac{P_{vv}}{P_v}}[(1{\displaystyle \frac{P_{vc}}{P_v}})(1{\displaystyle \frac{P_{cd}}{P_d}})+{\displaystyle \frac{1}{2}}{\displaystyle \frac{P_{vc}}{P_v}}(1{\displaystyle \frac{P_{cd}}{P_d}})`$ (61)
$`+{\displaystyle \frac{1}{2}}(1{\displaystyle \frac{P_{vc}}{P_v}}){\displaystyle \frac{P_{cd}}{P_d}}+{\displaystyle \frac{1}{3}}{\displaystyle \frac{P_{vc}}{P_v}}{\displaystyle \frac{P_{cd}}{P_d}}]+{\displaystyle \frac{P_{vd}}{P_d}}(1{\displaystyle \frac{P_{vc}}{P_v}})^2+{\displaystyle \frac{2}{2}}{\displaystyle \frac{P_{vc}}{P_v}}{\displaystyle \frac{P_{vd}}{P_d}}`$
$`+{\displaystyle \frac{1}{3}}\left({\displaystyle \frac{P_{vc}}{P_v}}\right)^2]\}`$


text:
# Classifying Characteristic functions giving Weyl-Heisenberg Frames

## 1 Introduction

In 1952 Duffin And Schaeffer  introduced the notion of a frame for a Hilbert space.

###### Definition 1.1

A sequence $`(f_n)`$ in a Hilbert space $`H`$ is a frame for $`H`$ if there are constants $`0<A,B`$ satisfying

$$Af^2\underset{n}{}|f,f_n|^2Bf^2,\text{for all}fH.$$

The numbers $`A,B`$ are called lower (resp. upper) frame bounds for the frame. If $`A=B`$ we call this a tight frame and if $`A=B=1`$ we call it a normalized tight frame. If $`(f_n)`$ does not span $`H`$ but is a frame for its closed linear span, we call it a frame sequence. It is clear from the definition that an orthogonal projection takes a frame to a frame sequence with the same frame bounds.

If $`(f_n)`$ is a sequence of elements of an infinite dimensional Hilbert space $`H`$ and $`(e_n)`$ is an orthonormal basis for $`H`$, we define the preframe operator $`T:HH`$ by: $`Te_n=f_n`$. It follows that for any $`fH`$, $`T^{}f=_nf,f_ne_n`$. Hence, $`(f_n)`$ is a frame if and only if $`T^{}`$ is an isomorphism (called the frame transform) and in this case $`S=TT^{}`$ is an invertible operator on $`H`$ called the frame operator. The frame operator is a positive, self-adjoint invertible operator on $`H`$ satisfying:

$$Sf=\underset{n}{}f,f_nf_n.$$

A bounded unconditional basis for $`H`$ is called a Riesz basis (or a Riesz basic sequence if it is a Riesz basis for its closed linear span in $`H`$).

The frames commonly used in signal processing are the Weyl-Heisenberg (or Gabor) frames. If $`gL^2()`$ and $`0<a,b`$ we define

$$\text{Translation by a }T_a(g)(t)=g(ta)\text{ Modulation by b }E_bg(t)=e^{2\pi imbt}g(t).$$

We say that $`(g,a,b)`$ generates (or is) a Weyl-Heisenberg frame (WH-frame for short) for $`L^2()`$ if $`(E_{mb}T_{na}g)_{m,n}`$ is a frame for $`L^2()`$. If this family has a finite upper frame bound we call $`g`$ a preframe function. The family of preframe functions is denoted PF.

There are several known restrictions on the $`g,a,b`$ in order that $`(g,a,b)`$ form a WH-frame which we summarize below. These results are due to various authors and may be found in Heil and Walnut  or Casazza . To simplify the notation, for all $`k`$ we let

$$G_k(t)=\underset{n}{}g(tna)\overline{g(tna\frac{k}{b})}.$$

###### Proposition 1.2

Let $`g`$PF and $`0<a,b`$.

(1) If $`(g,a,b)`$ generates a WH-frame then $`ab1`$.

(2) $`(g,a,b)`$ generates a WH-frame if and only if $`(g,\frac{1}{b},\frac{1}{a})`$ generates a Riesz basic sequence. Hence, if $`ab=1`$, then $`(g,a,b)`$ is a WH-frame if and only if it is a Riesz basis of $`L^2()`$.

(3) If $`(g,a,b)`$ is a WH-frame with frame bounds $`A,B`$ then $`bAG_0(t)bB`$ a.e.

(4) If $`ab1`$ and supp g $`[0,\frac{1}{b}]`$, then $`(g,a,b)`$ is a WH-frame with frame bounds $`A,B`$ if and only if $`bAG_0(t)bB`$ a.e.

(5) If $`a=b=1`$, and for a.e. $`0t1`$ we have that $`(g(tn))_n`$ has at most one non-zero term, then $`(g,1,1)`$ is a WH-frame with frame bounds $`A,B`$ if and only if $`AG_0(t)B`$ a.e.

(6) If $`(g,a,b)`$ is in PF with upper frame bound B then $`|g(x\frac{k}{b})|^2B`$.

There is a necessary condition for having a WH-frame due to Casazza and Christensen .

###### Theorem 1.3 (CC-Condition)

Let $`gL^2()`$, $`a,b>0`$ and assume that
(1)We have

$$A=:\underset{t[0,a]}{inf}[G_0(t)\underset{k0}{}|G_k(t)|]>0,$$

(2) We have,

$$B=:\underset{t[0,a]}{sup}\underset{k}{}|G_k(t)|<\mathrm{}.$$

Then $`(E_{mb}T_{na}g)_{n,m}`$ is a frame for $`L^2()`$ with frame bounds $`\frac{A}{b},\frac{B}{b}`$.

Note that if $`g`$ is compactly supported and bounded, we get (2) above automatically. Casazza, Christensen and Janssen  have shown that the conditions in Proposition 1.3 are both necessary and sufficient if $`g`$ is a real-valued positive function on $``$.

A major question in WH-frame theory is:

###### Problem 1.4

Classify all the $`g,a,b`$ so that $`(g,a,b)`$ is a WH-frame.

A special case of this problem which is already extremely difficult (as we will see in this manuscript) is:

###### Problem 1.5

Classify all measurable sets $`E`$ and $`a,b`$ so that $`(\chi _E,a,b)`$ is a WH-frame.

An even further special case which is still very difficult is still open.

###### Problem 1.6

\[a,b,c-Problem\] Classify all $`a,b,c`$ so that $`(\chi _{[0,c]},a,b)`$ is a WH-frame.

In these notes we will examine what is known about the latter two problems and add some new results to the list.

## 2 Compactly Supported Functions

In this section we will look at the more general problem of compactly supported functions and WH-frames. We will not review what is known in this case, but instead develop some specific results for use later in examining characteristic functions which give WH-frames.

Now we give the corresponding result of Proposition 1.2 (5) for two non-zero elements.

###### Proposition 2.1

Let $`gL^2()`$ and assume that for all $`0t1`$ at most two elements of $`(g(tn))_n`$ are non-zero. The following are equivalent:

(1) $`(g,1,1)`$ is a WH-frame.

(2) The CC-condition holds.

(3) We have $`G_0B<\mathrm{}`$ a.e. and for $`H_n(t)=|g(t)||g(tn)|`$ there is a $`0<A`$ such that

$$Ainf\{|H_n(t)|:0n,g(t)0\},$$

where $`(3)`$ holds for almost every $`t`$ with $`g(t)0`$.

Proof. $`(1)(3)`$: By Proposition 1.2 (3), we get the first part of (3). We will assume the $`H_n`$ condition fails and show that $`(g,a,b)`$ fails to have a non-zero lower frame bound. In this case, for a fixed $`ϵ>0`$, after a translation, it is easily seen that there is an $`m`$ and a set $`E[0,1]`$ with $`|E|>0`$ so that $`g(t)0`$ for all $`tE`$ and $`g(t+m)0`$ for all $`tE`$ and

$$||g(t)||g(t+m)||<ϵ,\text{ for all }tE.$$

We construct a function $`fL^2()`$ by:

$$f=f_0\chi _Ef_1\chi _{E+m}+f_2\chi _{E+2m}f_3\chi _{E+3m}+\mathrm{}f_{2n1}\chi _{E+(2n1)m},$$

where $`(f_0,f_1)`$ are given by

$$f_0g=|g|\text{ on }E,f_1g=|g|\text{ on }E+m$$

and $`(f_i)_{i=2}^{(2n2)m}`$ are chosen iteratively so that there is a 1-periodic function $`h_i`$ with $`|h_i(t)|=1`$ and

$$fT_{im}g=h_iT_{im}[|\chi _Eg||\chi _{E+m}g|].$$

It follows that for all $`i0,2n1`$ (since the $`h_i(t)`$ are 1-periodic)

$$\underset{k}{}|<f,E_kT_{im}g>|^2=\underset{k}{}|_Eh_i(t)[|g(t+m)||g(t)|]E_k(t)dt|^2$$

$$=\chi _Eh_i[T_mgg]_{L^2(E)}^2ϵ|E|.$$

For the other two values of $`i`$ we will get

$$\underset{k}{}|<f,E_kT_ig>|^2_E|g(t)|dt|E|B.$$

So

$$\underset{k,n}{}|<f,E_kT_ng>|^2((n2)ϵ+B)|E|.$$

Since $`f^2=n|E|`$, it is easily seen that it is now impossible for $`(g,1,1)`$ to have a non-zero lower frame bound.

$`(3)(2)`$: We need to check that if $`(g,1,1)`$ is a frame then the conditions of Theorem 1.3 are satisfied. By Proposition 1.2, we know that for some $`A>0`$ we have (when $`g(t)0`$),

$$||g(t)||g(t+n)||A,$$

for all $`t`$ and all $`0n`$. Hence,

$$||g(t)||g(t+n)||^2A^2.$$

That is,

$$|g(t)|^2+|g(t+n)|^22|g(t)||g(t+n)|A.$$

But, it is easily checked that this is precisely the first condition of Theorem 1.3 for our case. Now, if $`(g,1,1)`$ is a frame then $`g`$ is bounded and by our assumptions, it is easily seen that the second condition must also be satisfied.

We mention another necessary condition for compactly supported functions to give WH-frames.

###### Proposition 2.2

If $`gL^2()`$ has compact support and for every $`ϵ>0`$ there is a set $`E[0,1]`$ with $`0<|E|`$ and for a.e. $`tE`$ we have

$$|\underset{n}{}g(t+n)|<ϵ,$$

then $`(g,1,1)`$ is not a WH-frame.

Proof. Without loss of generality we may assume that supp $`g[0,N]`$. Fix $`nN`$ and choose $`E[0,1]`$ with $`|E|>0`$ and

$$|\underset{k}{}g(t+k)|\frac{1}{n}.$$

Let

$$f=\underset{k=0}{\overset{n}{}}\chi _{k+E}.$$

Then

$$f^2=n|E|$$

Also, by our hypotheses, (and mimicking the proof of Proposition 2.1) for $`nN`$ values of $`m`$ we have

$$\underset{k}{}|<f,E_kT_mg>|^2=|_E\underset{k}{}g(t+k)E_kdt|^2|E|^2\frac{1}{n^2}.$$

For the other terms we get at most:

$$2(1+2+\mathrm{}(N1))|E|^2=N(N1)|E|^2.$$

Hence,

$$\underset{km}{}|<f,E_kT_mg>|^2|E|^2(N(N1)+\frac{nN}{n^2})|E|^2N^2.$$

So to have a frame, we need an $`A>0`$ so that

$$An|E||E|^2N^2.$$

That is,

$$An|E|N^2N^2,$$

which is a contradiction for large n.

## 3 the $`a,b,c`$-Problem

The operator $`Lf(t)=f(t/b)`$ is an invertible operator on $`L^2()`$ and satisfies:

$$L(T_{na}\chi _{[0,c]})(t))=T_{nab}\chi _{[o,bc]}(t)$$

while $`L(\chi _{[0,c]}(t)=\chi _{[o,bc]}(t)`$ and $`L(E_{mb}g)=E_mL(g)`$. It follows that we may as well assume that $`b=1`$ in the $`a,b,c`$ Problem. Some of the results in this section were previously announced in Casazza .

We will use an immediate consequence of Proposition 1.2 (2).

###### Remark 3.1

If $`(g,a,1)`$ is a WH-frame then $`(T_mg)_m`$ is a Riesz basic sequence.

We start with the case $`a=b=1`$.

###### Proposition 3.2

Consider $`(\chi _{[0,c]},1,1)`$. If $`c=1`$ this is an orthonormal basis for $`L^2()`$. If $`c<1`$ it is a normalized tight frame sequence in $`L^2()`$ which is not a frame. If $`1<c`$ it is not a frame sequence in $`L^2()`$.

Proof. The case $`c=1`$ is obvious. If $`c<1`$, this is the image of the orthonormal basis $`(\chi _{[0,1]},1,1)`$ under the orthogonal projection $`Pf=\chi _Ef`$, where $`E=_n([0,c]+n)`$. For $`1<c`$ we look at two cases:

Case I: $`2k1<c2k`$. Let $`d=c(2k1)>0`$. For any natural number $`n>k`$ let

$$f=\underset{i0}{\overset{2n}{}}(1)^i\chi _{[i,i+d)}.$$

Now, if $`\mathrm{}(2k)`$ or $`\mathrm{}2n+2k`$ then $`f,\chi _{[0,c]}`$ have disjoint supports so their inner product is 0. If $`\mathrm{}=0,1,\mathrm{},2n2k`$ then $`<f,\chi _{[0,c]}>=0`$. Otherwise, $`|<f,\chi _{[0,c]}>|=`$ 0 or d. Hence,

$$\underset{j}{}|<f,T_j\chi _{[0,c]}>|^23(2k)d,$$

while

$$f^2=2nd.$$

Since $`k`$ is fixed and $`n`$ is arbitrary, we have that $`(T_j\chi _{[0,c]})`$ is not a Riesz basic sequence.

Case II: $`2k<c2k+1`$. This time let

$$f=\chi _{[0,d]}\frac{1}{2}\chi _{[1,1+d]}\frac{1}{2}\chi _{[2,2+d]}+\chi _{[3,3+d]}\frac{1}{2}\chi _{[4,4+d]}\frac{1}{2}\chi _{[5,5+d]}+\chi _{[6,6+d]}\mathrm{},$$

where there are $`3n`$ terms in the sum above. Now proceed similarly to Case I.

We can go further.

###### Remark 3.3

For the $`a,b,c`$-Problem, we may assume that $`a<b=1<c`$.

Proof. As we saw, we may assume that $`b=1`$ (and the case $`a=1`$ is done). Hence, by Proposition 1.2 (1) we have that $`a1`$. Also, by Proposition 1.2 (4), if $`ac<1`$ then we have a frame and if $`c<a<1`$ we do not have a frame.

Janssen  has shown (using the Walnut representation of the frame operator) just how delicate the $`a,b,c`$ Problem is.

###### Proposition 3.4

Assume $`a<1<c`$.

(1) If $`a`$ is not rational and $`1<c<2`$ then $`(\chi _{[0,c]},a,1)`$ is a frame.

(2) If $`a=p/q`$ is rational, $`gcd(p,q)=1`$, and $`2(1/q)<c<2`$, then $`(\chi _{[0,c]},a,1)`$ is not a frame.

(3) If $`a>3/4`$, $`c=L1+L(1a)`$ with integer $`L3`$, then $`(\chi _{[0,c]},a,1)`$ is not a frame.

(4) If $`d`$ is the greatest integer $`c`$ and $`|cd1/2|<(1/2)a`$, then $`(\chi _{[0,c]},a,1)`$ is a frame.

Janssen  also has an interesting chart of certain values where we have a frame or don’t have a frame for several cases of the $`a,b,c`$-Problem.

We can add to this list the following.

###### Proposition 3.5

If $`2c`$, then for all $`a>0`$, $`(\chi _{[0,c]},a,1)`$ is not a frame.

Proof. Let $`c=n`$ and $`g=\chi _{[0,n]}`$. Then we have

$$\underset{j=0}{\overset{k1}{}}(T_{jn}gT_{jn+1}g)^2=2.$$

Hence $`(T_ng)`$ is not a Riesz basic sequence and so $`(g,a,1)`$ cannot be a WH-frame by Remark 3.1.

## 4 Characteristic Functions Giving WH-Frames

Casazza and Kalton  have shown that the problem of classifying all characteristic functions which give WH-frames for the case $`a=b=1`$ is already exceptionally difficult since it is equivalent to a classical unsolved problem in complex function theory.

###### Problem 4.1

Classify all integer sets $`n_1<n_2<\mathrm{}n_k`$ so that

$$\underset{j=1}{\overset{k}{}}z^{n_j}$$

does not have any zeroes on the unit circle.

For notation, we call a measurable subset $`F`$ of $``$ complete if $`|_n(F+n)|=0`$, and we say that two measurable sets $`E,F`$ in $``$ are completely disjoint if $`|(E+n)(F+m)|=0`$, for all $`m,n`$. We call $`E`$ a WH-frame set for a,b if $`(\chi _E,a,b)`$ is a frame for $`L^2()`$. The first main result of Casazza and Kalton  is:

###### Theorem 4.2

Fix integers $`n_1<n_2<\mathrm{}<n_k`$. The following are equivalent:

(1) The set $`F=_{j=1}^k([0,1)+n_j)`$ is a Weyl-Heisenberg frame set with frame bounds $`A,B`$.

(2) We have $`A|_{j=1}^kz^{n_j}|B`$, for all $`|z|=1`$,

(3) For every measurable set $`E[0,1]`$ of positive measure, and $`F_0=_{j=1}^k(E+n_j)`$, $`(E_mT_n\chi _{F_0})_{m,n}`$ is a frame for $`L^2(F_0)`$ with frame bounds $`A,B`$.

Casazza and Kalton  also gave an equivalent formulation for general characteristic functions to give WH-frames for $`a=b=1`$. We call a measurable set $`F`$ an elementary A-Weyl-Heisenberg sub-frame set of length k if $`F=_{j=1}^k(E+n_j)`$ for some $`(n_j)`$ and some measurable subset $`E`$ in $`[0,1)`$ and

$$A\text{inf}_{|z|=1}|\underset{j=1}{\overset{k}{}}z^{n_j}|.$$

Casazza and Kalton  also classified all WH-frame sets for $`a=b=1`$.

###### Theorem 4.3

Let $`F`$ be a complete subset of $``$. The following are equivalent:

(1) $`F`$ is a Weyl-Heisenberg frame set.

(2) There are constants $`k,A>0`$ so that $`F`$ can be written as a union (finite or infinite) of pairwise completely disjoint elementary A-Weyl-Heisenberg sub-frame sets of length $`k`$.

We have the following examples to illustrate the technicalities which arise just for the case $`a=b=1`$.

###### Example 4.4

If $`g=\chi _{[0,2]}`$ or $`g=\chi _{[0,1]}\chi _{[1,2]}`$, then $`(g,1,1)`$ is not a frame.

Proof. This is immediate by Proposition 2.1.

###### Example 4.5

If $`g=\chi _{[0,3]}`$, then $`(g,1,1)`$ is not a frame.

Proof. If we consider the function

$$f=\chi _{[0,1]}\frac{1}{2}\chi _{[1,2]}\frac{1}{2}\chi _{[2,3]}+\chi _{[3,4]}\frac{1}{2}\chi _{[4,5]}\frac{1}{2}\chi _{[5,6]}+\chi _{[6,7]}\mathrm{},$$

where the sum has $`3n`$ terms. Then $`<f,g>=0`$ for all terms except 4 of them at the ends and these terms yield: $`\frac{1}{2}`$ twice and $`1`$ twice. So

$$\underset{k}{}|<f,g>|^2=\frac{5}{2}.$$

Since $`f=(n+\frac{n}{2})^{1/2}`$, we see that $`(g,1,1)`$ is not a frame.

###### Example 4.6

If $`g=\frac{1}{2}\chi _{[0,2]}\chi _{[2,3]}`$, then $`(g,1,1)`$ is not a frame.

Proof. This is immediate by Proposition 2.2.

###### Example 4.7

If $`g=\chi _{[0,2]}\chi _{[2,3]}`$, then $`(g,1,1)`$ does give a WH-frame.

Proof. We just note that $`(g,1,1)`$ satisfies the hypotheses of Theorem 1.3. In particular,

$$\underset{n}{}|g(tn)|^2=3,$$

while

$$G_k=0,\text{for}|k|3,\text{and}k=1,1.$$

Finally,

$$G_2=G_2=1.$$

So $`A=32=1`$ and $`B=3+2=5`$ in Theorem 1.3.

## 5 Fundamental Frames

In this section we give some explicit characteristic functions that yield WH-frames. Since they come from the very natural characteristic functions $`\chi _{[0,a)}`$ and $`\chi _{[0,\frac{1}{b})}`$ we refer to these as the fundamental frames for the system determined by $`a`$ and $`b`$. One can use these fundamental frames to decompose the frame operator of any PF WH-system $`(g,a,b)`$. The main tool of this section is the $`\frac{1}{b}`$-inner product and its norm

$$f,g_{\frac{1}{b}}(t)=\underset{k}{}f(t\frac{k}{b})\overline{g(t\frac{k}{b})}.f_{\frac{1}{b}}(t)=\underset{k}{}|f(t\frac{k}{b})|^2$$

Here we state a few of the necessary properties of this $`\frac{1}{b}`$-inner product. First we introduce the standard $`\frac{1}{b}`$-orthonormal basis. Let $`e_k=T_{\frac{k}{b}}\chi _{[0,\frac{1}{b})}`$. .

###### Proposition 5.1

For all $`f,g,hL^2()`$ and $`j`$:

|  | (1) | $`f,g_{\frac{1}{b}}(t)\text{ is }\frac{1}{b}\text{periodic}`$ | (2) | $`f=_kf,e_k_{\frac{1}{b}}(t)(t)e_k`$ |
| --- | --- | --- | --- | --- |
|  | (3) | $`e_0,f_{\frac{1}{b}}(t)e_0=\overline{f}e_0`$ | (4) | $`fg,h_{\frac{1}{b}}(t)=f\overline{h},\overline{g}_{\frac{1}{b}}(t)`$ |
|  | (5) | $`T_{\frac{j}{b}}f,g_{\frac{1}{b}}(t)=f,T_{\frac{j}{b}}g_{\frac{1}{b}}(t)`$ | (6) | $`T_{\frac{j}{b}}f,g_{\frac{1}{b}}(t)=f,g_{\frac{1}{b}}(t)`$ |

Ron and Shen  and Casazza and Lammers  have both used inner products of this type to give what the later called compressions of operators for WH-systems. Associated with this $`\frac{1}{b}`$-inner product are a special class of operators.

###### Definition 5.2

We say that a linear operator $`L:L^2()L^2()`$ is a $`\frac{1}{b}`$-factorable operator if for any factorization $`f=\varphi g`$ where $`f,gL^2()`$ and $`\varphi `$ is an $`\frac{1}{b}`$-periodic function on $``$ we have

$$L(f)=L(\varphi g)=\varphi L(g).$$

We summarize some of the known results about $`\frac{1}{b}`$-factorable operators and compressions in the theorem below.

###### Theorem 5.3

Let $`g_{\frac{1}{b}}(t)B`$ a.e. and $`h_{\frac{1}{b}}(t)C`$a.e.
(1) Let $`L(f)=_mf,E_{mb}gE_{mb}(t)h`$. Then $`L`$ is a $`\frac{1}{b}`$ factorable operator and has the following compression

$$(f)=f,g_{\frac{1}{b}}(t)h$$

(2) The frame operator, frame transform and preframe operator for the system $`(g,a,b)`$ are $`\frac{1}{b}factorable`$ and may be compressed as follows.

$$S_g(f)=\frac{1}{b}\underset{n}{}f,T_{na}g_{\frac{1}{b}}(t)T_{na}g,T(f)=\sqrt{\frac{1}{b}}\underset{k}{}f,e_k_{\frac{1}{b}}(t)T_{ka}g\text{ and }T^{}(f)=\sqrt{\frac{1}{b}}\underset{k}{}f,T_{ka}g_{\frac{1}{b}}(t)e_k.$$

(3) For any bounded $`\frac{1}{b}`$-factorable operator $`L`$ from $`L^2()`$ to $`L^2()`$

$$L(f)_{\frac{1}{b}}(t)Lg_{\frac{1}{b}}(t)\text{ a.e. }.$$

In our first application of a frame generated by a characteristic function we use the “frame” $`(\sqrt{b}\chi _{[0,\frac{1}{b})},\frac{1}{b},b)`$ to produce a pointwise necessary condition for $`(g,a,b)`$ to be PF. A moments reflection shows this yields the standard orthonormal basis for $`L^2()`$ associated with $`e^{2\pi imbt}`$. However, our concern will be the connection with the $`e_k`$’s from above.

The functions $`G_k`$ have an elementary representation in the $`a`$\- inner product. Namely $`G_k(t)=g,T_{\frac{k}{b}}g_a(t)`$. It is well known that if the system $`(g,a,b)`$ is PF then $`|G_k|^2B<\mathrm{}`$. We now interchange the roles of $`a`$ and $`b`$.

###### Theorem 5.4

If (g,a,b) is PF with upper frame bound $`B`$ then

$$|g,T_{na}g_{\frac{1}{b}}(t)|^2bBg_{\frac{1}{b}}(t)a.e.$$

Proof. If $`(g,a,b)`$ is PF we know by Theorem 1.2 that $`g_{\frac{1}{b}}(t)B`$ a.e. and $`T`$ is a bounded operator. Hence, because $`T=T^{}`$ we have $`T^{}(g)_{\frac{1}{b}}(t)Tg_{\frac{1}{b}}(t)`$ and

$$T^{}(g),T^{}(g)_{\frac{1}{b}}(t)=\frac{1}{b}\underset{n}{}g,T_{na}g_{\frac{1}{b}}e_n,\underset{k}{}g,T_{ka}g_{\frac{1}{b}}e_k_{\frac{1}{b}}=\frac{1}{b}|g,T_{na}g_{\frac{1}{b}}|^2(t).$$

The last inequality follows from the $`\frac{1}{b}`$-orthnormality of the $`e_k`$.

If we consider the case $`a=b=1`$ then this is the same condition as $`|G_k|^2B<\mathrm{}`$. This condition is not sufficient for having a WH-frame.

###### Example 5.5

There exist a system $`(g,1,1)`$ such that $`|G_k|^2B<\mathrm{}`$ yet $`(g,1,1)`$ is not PF.

Proof. Consider the function $`g=_{n>1}\frac{e_n}{n}`$. By Casazza, Christensen, and Janssen  (Corollary 3.7), if $`a=b=1`$ then a positive real valued function is PF iff $`|G_k|B<\mathrm{}`$ . However a direct computation shows that $`G_k=(1/k)_{n=1}^k\frac{1}{n}`$ for the above $`g`$. These $`G_k`$ are square summable but not summable. Hence $`(g,1,1)`$ is not PF.

One can present a large number of necessary conditions for the system (g,a,b) to be PF with these techniques by switching between the frame operator, preframe operator and the frame transform. We do not know if any of them are also sufficient. We present one more representation which is stronger than the one above, at least in the case $`a=b=1`$.

###### Proposition 5.6

Assume the system (g,a,b) is PF. Then

$$\underset{m\mathrm{}}{lim}\underset{j}{}\frac{|_{k=m}^mT_{ka}g(tj/b)|^2}{2mb}B^2.$$

Proof. Let $`f_m=_{k=m}^me_k`$ where $`e_k`$ is the standard $`\frac{1}{b}`$-orthonormal basis. Since $`T`$ is a $`\frac{1}{b}`$-factorable linear operator from $`L^2()`$ to $`L^2()`$ we may apply Theorem 5.2 (3) to get:

$$T(f_m)_{\frac{1}{b}}^2B^22mandT(f_m),T(f_m)_{\frac{1}{b}}=\frac{1}{b}\underset{j}{}|\underset{k=m}{\overset{m}{}}T_{ka}g(tj/b)|^2.$$

Since m was arbitrary we have

$$\underset{m\mathrm{}}{lim}\underset{j}{}\frac{|_{k=m}^mT_{ka}g(tj/b)|^2}{2mb}B^2.$$

By “stronger” we mean that the example presented above ($`g=_{n>1}\frac{e_n}{n}`$) does not satisfy

$$\underset{m\mathrm{}}{lim}\underset{j}{}\frac{|_{k=m}^mT_{ka}g(tj/b)|^2}{2mb}B<\mathrm{}.$$

### 5.1 Frame decompositions

Now we present a representation of the frame operator for the system (g,a,b) that mixes the a-inner product and the $`\frac{1}{b}`$-inner product. Note that in this theorem we are mixing our a-inner product with the $`\frac{1}{b}`$-orthonormal basis. The end result is that each $`T_{\frac{j}{b}}g,T_{\frac{k}{b}}g_a,e_0_{\frac{1}{b}}(t)`$ is a $`\frac{1}{b}`$ section of an $`a`$-periodic function which is then extended $`\frac{1}{b}`$ periodically.

###### Theorem 5.7

Let $`(g,a,b)`$ be a PF WH-system. Then the frame operator has the representation

$`S(f)={\displaystyle \underset{k}{}}f,e_k_{\frac{1}{b}}(t)h_k={\displaystyle \underset{k}{}}f,h_k_{\frac{1}{b}}(t)e_k={\displaystyle \underset{k}{}}f,e_k_{\frac{1}{b}}(t){\displaystyle \underset{j}{}}T_{\frac{j}{b}}g,T_{\frac{k}{b}}g_a,e_0_{\frac{1}{b}}(t)e_j`$
where $`e_k`$ is the standard $`\frac{1}{b}`$-orthonormal basis and $`h_k=S(e_k)`$.

Proof. Since the system is PF we know that $`S`$ is a continuous operator from $`L^2()`$ to $`L^2()`$. Recall $`e_k=T_{\frac{k}{b}}\chi _{[0,\frac{1}{b})}`$ and $`f=_kf,e_k_{\frac{1}{b}}e_k`$.

Now because $`S`$ is linear, $`\frac{1}{b}`$-factorable, continuous and self adjoint we get

$$S(f)=f,e_k_{\frac{1}{b}}S(e_k)=f,S(e_k)_{\frac{1}{b}}e_k$$

So it is enough to look at $`S(e_k)`$. First let us note that the computations below rely heavily on the results from Proposition 5.1. Now we compute:

$`S(e_k)={\displaystyle \underset{j}{}}S(e_k),e_j_{\frac{1}{b}}e_j`$ $`=`$ $`{\displaystyle \underset{j}{}}{\displaystyle \underset{n}{}}e_k,T_{na}g_{\frac{1}{b}}T_{na}g,e_j_{\frac{1}{b}}e_j`$
$`=`$ $`{\displaystyle \underset{j}{}}{\displaystyle \underset{n}{}}e_k,T_{na}g_{\frac{1}{b}}e_j,\overline{T_{na}g}_{\frac{1}{b}}e_j`$
$`=`$ $`{\displaystyle \underset{j}{}}{\displaystyle \underset{n}{}}e_o,T_{na}T_{\frac{k}{b}}g_{\frac{1}{b}}e_0,T_{na}T_{\frac{j}{b}}\overline{g}_{\frac{1}{b}}e_j`$
$`=`$ $`{\displaystyle \underset{j}{}}{\displaystyle \underset{n}{}}T_{na}T_{\frac{k}{b}}\overline{g}e_0,T_{na}T_{\frac{j}{b}}\overline{g}_{\frac{1}{b}}e_j`$
$`=`$ $`{\displaystyle \underset{j}{}}{\displaystyle \underset{n}{}}T_{na}T_{\frac{k}{b}}\overline{g}T_{na}T_{\frac{j}{b}}g,e_0_{\frac{1}{b}}e_j`$
$`=`$ $`{\displaystyle \underset{j}{}}T_{\frac{j}{b}}g,T_{\frac{k}{b}}g_a,e_0_{\frac{1}{b}}e_j`$
This gives the result.

Now we decompose this frame operator with respect to a natural frame arising from the parameters $`a,b`$. Let $`\alpha _k=T_{ka}\chi _{[0,a]}`$. Then by Theorem 1.2 (4)and the representation of the frame operator given in equation (5) it is clear that $`(\sqrt{b}\alpha _0,a,b)`$ is a normalized tight frame and for all $`fL^2()`$ we have

$$f=\underset{k}{}f,\alpha _k_{\frac{1}{b}}(t)\alpha _k.$$

Given the relation ship between $`(g,a,b)`$ and $`(g,1/b,1/a)`$ in Theorem 1.2 (2) it is also natural to consider the sequence of characteristic functions $`\varphi _k=T_{\frac{k}{b}}\chi _{[0,a)}`$ Putting this together with the decomposition above yields the following.

###### Proposition 5.8

Let $`(g,a,b)`$ be a PF WH-system. The frame operator has the representation

$$S(f)=\underset{k}{}f,\alpha _k_{\frac{1}{b}}(t)T_{ka}\underset{j}{}G_j(t\frac{j}{b})\varphi _j.$$

Proof. We use the fact that $`S`$ is $`\frac{1}{b}`$-factorable and then apply $`S`$ to $`f=_kf,\alpha _k_{\frac{1}{b}}(t)\alpha _k`$. So we get

$$S(f)=\underset{k}{}f,\alpha _k_{\frac{1}{b}}(t)S(\alpha _k)$$

It is also well known that $`S`$ commutes with $`T_{ka}`$ for all $`k`$ so it is enough to find $`S(\alpha _0)`$. Let us use the representation above. Since all the $`\frac{1}{b}`$-inner products are 0 except one we get:

$$S(\alpha _0)=\alpha _0,e_0_{\frac{1}{b}}(t)\underset{j}{}g,T_{\frac{j}{b}}g_a,e_0_{\frac{1}{b}}e_j.$$

Now since $`\alpha _0,e_0_{\frac{1}{b}}(t)e_j=\varphi _j`$ we get the result. Note that since the $`\varphi _j`$ are only supported on an interval of length $`a`$ we no longer need the $`\frac{1}{b}`$-periodic extension.

### 5.2 Equivalent frames and $`S^{\frac{1}{2}}`$

In this last section we will give one more fundamental example of WH-frame obtained from a characteristic function and another normalized tight frame. We go on to show that the two frames are equivalent

First the sake of simplicity we do the case where $`\frac{1}{2}ab1`$. Let $`\beta _k=T_{ka}\chi _{[0,\frac{1}{b})}`$. Then again by Theorem 1.2 (4) we know that $`(\sqrt{b}\beta _0,a,b)`$ forms a frame with upper frame bound 2 and lower frame bound 1 and frame operator

$$S^b(f)=\underset{k}{}f,\beta _k_{\frac{1}{b}}\beta _k.$$

Now let $`\delta =\frac{1}{b}a`$ and $`\gamma _0=\frac{1}{\sqrt{2}}\left(\chi _{[0,\delta )}+\chi _{[a,\frac{1}{b})}\right)+\chi _{[\delta ,a)}`$ and $`\gamma _k=T_{ka}\gamma _0`$. Then $`(\sqrt{b}\gamma _0,a,b)`$ forms a normalized tight frame which yields the following decomposition of the identity operator:

$$f=\underset{k}{}f,\gamma _k_{\frac{1}{b}}\gamma _k.$$

Finally we let $`\psi _0=\frac{1}{\sqrt{2\sqrt{2}}}\left(\chi _{[0,\delta )}+\chi _{[a,\frac{1}{b})}\right)+\chi _{[\delta ,a)}`$, $`\psi _k=T_{ka}\psi _0`$ and consider the frame $`(\sqrt{b}\psi ,a,b)`$ with frame operator

$$S^\psi (f)=\underset{k}{}f,\psi _k_{\frac{1}{b}}\psi _k.$$

Now we compute $`S^\psi (\beta _0)`$

$$S^\psi (\beta _0)=\beta _0,\psi _1_{\frac{1}{b}}\psi _1+\beta _0,\psi _0_{\frac{1}{b}}\psi _0+\beta _0,\psi _1_{\frac{1}{b}}\psi _1=\gamma _0$$

Again since frame operators commute with $`T_{ka}`$ we get that $`S^\psi (\beta _k)=\gamma _k`$ and hence the two frames are equivalent. Furthermore since $`\sqrt{b}\gamma _k`$ is a normalized tight frame we have that

$$S^\psi S^bS^\psi =S^\psi \left(\underset{k}{}S^\psi (f),\beta _k_{\frac{1}{b}}\beta _k\right)=S^\psi \left(\underset{k}{}f,\gamma _k_{\frac{1}{b}}\beta _k\right)=\underset{k}{}f,\gamma _k_{\frac{1}{b}}\gamma _k=f$$

and therefore $`S^\psi S^bS^\psi =I`$ and hence $`(S^b)^{\frac{1}{2}}=S^\psi `$