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# Polarized x-ray absorption spectra of CuGeO3 at the Cu and Ge K edges

## I Introduction

The main incentive for studying CuGeO3 comes from the fact that it exhibits the spin-Peierls transition. Apart from that, it is a member of the very interesting family of copper oxides, which displays a manifold of outstanding physical properties. X-ray absorption spectroscopy (XAS) is a convenient tool for investigating low-lying unoccupied electron states, due to its chemical and angular selectivity. This is especially important for compounds, where by exploring different absorption edges, XAS is able to provide a comprehensive picture of the local electronic structure of the material in question. Further details can be obtained by analyzing polarized (i.e., angular-dependent) spectra, as in that way features which would be obscured in unpolarized spectra can be observed. Also, comparison with polarized experimental x-ray absorption spectra poses a much more stringent test to the theory.

CuGeO3 has an orthorhombic crystal structure with $`a`$=4.80 Å, $`b`$=8.48 Å, and $`c`$=2.94 Å (space group no. 51, labeled Pbmm or D$`{}_{2h}{}^{}{}_{}{}^{5}`$), therefore, its polarized spectra generated by dipole transitions can be decomposed into three partial spectral components. While all Cu and all Ge atoms are equivalent within the symmetry properties of the lattice, there are two distinct O sites in the CuGeO3 crystal. Instructive pictures of the CuGeO3 structure can be found in Fig. 1 of Ref. , Fig. 1 of Ref. or, from a more local point of view, in Fig. 1 of Ref. .

In the past, x-ray absorption near-edge structure (XANES) of the $`𝜺`$$`b`$ and $`𝜺`$$`c`$ polarized components at the Cu K edge was measured by Cruz et al and polarized O K edge spectra were measured by Corradini et al. No measurement of the Ge K edge XANES has been reported so far. Cruz et al perform a theoretical analysis of the pre-peak relying on their many-body cluster calculation, Corradini et al compare the lowest in energy part of their spectra with densities of states around oxygen atoms as provided by many-body calculations of Villafiorita et al. No attempts to calculate the spectra in the whole XANES range were made in either Ref.  or Ref. . Relying on quantitative arguments and on analogies with spectra of other compounds, Cruz et al suggest a many-body interpretation of the main Cu K edge XANES peak splitting.

Due to the presence of strong electron correlations in CuGeO3, a one-particle approach apparently cannot be fully trusted for describing the states at the bottom of the conduction band (pre-edge region, photoelectron energy $`E5`$ eV above the threshold). It may be worthwhile, however, to apply the one-particle formalism based on the local density approximation (LDA) to the rest of the XANES region. One would be then able to complement qualitative and empirical arguments, which have been applied for interpreting CuGeO3 spectra in this energy domain so far, with a material-specific ab-initio approach.

In our study, we investigate polarized XANES spectra at the Cu K edge and the Ge K edge, both experimentally and theoretically. By recording the spectra for several orientations of the crystal with respect to the x-ray polarization vector $`𝜺`$, we are able to explore not only the $`𝜺`$$`b`$ and $`𝜺`$$`c`$ polarizations analyzed by Cruz et al but also the remaining $`𝜺`$$`a`$ component. Our theoretical treatment is based on the multiple-scattering formalism in the real space. For a more comprehensive insight into the physical nature of the electron states probed by the Cu K edge XANES, we resolve the polarization components not only in the unit cell coordinate system but also in a local reference frame attached to the coordination polyhedron of the photoabsorbing Cu atom. In that way, features which defy a particular theoretical description can be specifically identified. As we include also the Ge edge into our study, a complete view of the structure of unoccupied electron states in CuGeO3 as seen from the copper, germanium, and oxygen sites emerges finally.

## II Results

### A Experiment

We used an experimental setup very similar to that described in a greater detail in our previous publications. The layered structure of CuGeO3 allows to prepare a sample for x-ray transmission experiments through splitting a single-crystal slab into thin plates perpendicular to the unit cell direction $`a`$. A plate of about 7 mm$`\times `$4 mm$`\times `$0.03 mm was separated from the slab by means of usual scalpel and immediately used as the sample. The experiments were carried out at the beam lines A1 and E4 (HASYLAB, DESY) equipped with an Si (111) two crystal monochromator. For detection of the x-ray intensities in front of and behind the sample plate, usual ionization chambers were used. The sample plate was positioned in a PC-controlled goniometer, allowing three perpendicular rotations. In that way, several polarized spectra for various orientations of the polarization vector $`𝜺`$ with respect to the sample were recorded. In order to separate the absorption resulting from the $`K`$-transitions exclusively, we used a subtraction of the background function $`f(E)=a/E^4+b/E^3+c`$ after Victoreen. All the spectra were corrected for an equivalent effective sample thickness, with an additional matching normalization of max$`\pm 5`$% in the remote extended x-ray absorption fine structure (EXAFS) region. Some of the measured curves are displayed in Fig. 1 (Cu edge) and Fig. 2 (Ge edge) for several representative orientations of the polarization vector $`𝜺`$ with respect to the CuGeO3 monocrystal.

### B Symmetry decomposition

Theoretical foundations needed for extracting symmetry-resolved partial spectral components of x-ray absorption spectra were outlined by Brouder in an extensive way. For an orthorhombic crystal, in particular, any polarized x-ray absorption spectrum can be decomposed into a weighted sum of three independent partial spectral components (in the dipole approximation). These partial spectral components can be chosen so that they correspond to the polarized spectra recorded with the $`𝜺`$ vectors parallel to each of the crystal axes. Hence, the dipole part of any linearly polarized spectrum can be written as

$$\mu _D=p_x\epsilon _x^2+p_y\epsilon _y^2+p_z\epsilon _z^2,$$
(1)
where $`\epsilon _x`$, $`\epsilon _y`$, and $`\epsilon _z`$ are cartesian components of the polarization vector $`𝜺`$ and $`p_x`$, $`p_y`$, and $`p_z`$ denote the partial spectral components (their designation reflects the corresponding projected density of states). Note that our Eq. (1) can be transformed into the tensor form presented by Brouder by simple algebraic manipulations.

By inverting Eq. (1) for a triad of measured spectra, the partial spectral components in a unit cell reference frame can be extracted (i.e., we take $`xa`$, $`yb`$, and $`zc`$ — see Fig. 3 for a schematic depiction). The results of such a decomposition of experimental spectra are shown in the lower graphs of Fig. 4a for the Cu K edge and of Fig. 5 for the Ge K edge. We checked that the partial spectral components obtained in this way do not depend on the particular choice of the triad of experimental spectra which was involved in inversion of Eq. (1) (see also Refs.  for a more thorough discussion). Our $`p_y`$ and $`p_z`$ components of the Cu K edge XANES are in a good agreement with the corresponding $`𝜺`$$`b`$ and $`𝜺`$$`c`$ components measured by Cruz et al. The remaining $`p_x`$ component cannot be measured directly for a crystal cleaved parallel to the $`bc`$ plane and is best accessible through the kind of decomposition we performed here.

By considering the quadrupole transitions as well, one might be able to separate the dipole and the quadrupole contributions in the pre-peaks at 8977 eV and at 11089 eV and even to estimate the angular character of the quadrupole parts, analogously as it was done for CuO. However, the pre-peak intensity is too low in this case to allow a reliable analysis of this kind. Therefore, we limit ourselves to exploring dipole transitions exclusively.

In order to get a better physical insight into the nature of the some spectral features, one may attempt to perform the spectral decomposition in other coordinate frames as well. In particular, this might be especially useful in a reference frame which reflects the local symmetry around the photoabsorbing site. Although Eq. (1) is strictly valid in the unit cell reference frame only, it has been demonstrated that a consistent resolving of partial spectral components may be possible in local reference frames as well, provided that the coordinate axes are chosen in a suitable way. One can make an a posteriori check whether the coordinate frame was chosen in a suitable way or not by performing the inversion of Eq. (1) for several independent triads of measured spectra. Only if the partial spectral components obtained from different sets of data coincide, the corresponding coordinate system is a “good” one. The physical interpretation of partial components in such a local-symmetry-adapted system is often more transparent than in the case of a unit cell reference frame and may be more suitable for comparing spectra at absorption edges of atoms of the same element in different compounds.

The nearest neighborhood of Cu in CuGeO3 is similar to that of other copper oxides: Copper is in the center of an oxygen rectangle. Four nearest oxygens at a distance of 1.93 Å form its corners, the sides of the rectangle are 2.50 Å and 2.94 Å long, respectively. As can be seen from Fig. 3, there are actually two interpenetrating networks of CuO4 rectangles in a CuGeO3 crystal, tilted one to another at an angle of 69. Thus one has to take into account when inverting Eq. (1) that the measured spectra reflect in fact an average over Cu sites belonging to two different systems. A similar situation arises, e.g., in a pure copper oxide CuO (Ref. ). We have found that the local partial spectral components $`p_x^{}`$, $`p_y^{}`$, and $`p_z^{}`$ at the Cu K edge XANES can be consistently resolved in a local reference frame where the $`z^{}`$ axis is perpendicular to the CuO4 plane, the $`x^{}`$ axis coincides with a Cu-O bond and the $`y^{}`$ axis is perpendicular to both $`x^{}`$ and $`z^{}`$ axes, meaning that it lies in the CuO4 plane and holds a 9 angle with another Cu-O bond. A schematic drawing of the orientation of this local reference frame with respect to the CuO4 rectangle is shown in Fig. 6. Partial spectral components resolved in the local reference frame are displayed in Fig. 4b. It should be noted that a consistent decomposition of Cu K edge XANES in CuGeO3 cannot be obtained if one chooses the local $`x^{}`$ and $`y^{}`$ axes parallel to the sides of the CuO4 rectangle (the partial components derived from different sets of measured spectra do not coincide in that case). Hence, the situation is just opposite to the case of CuO, where the partial components could be consistently resolved in a local reference frame only if the $`x^{}`$, $`y^{}`$ axes were parallel to the sides of the CuO4 parallelogram.

We did not attempt to decompose the Ge spectra in a local reference frame as our primary concern is the Cu edge in relation to spectra of other copper oxides.

### C Theory

Theoretical Cu K edge and Ge K edge partial spectral components were evaluated by calculating XANES spectra with the polarization vector $`𝜺`$ being pointed to relevant directions. Self-consistent scattering potentials were taken over from SCF-$`X\alpha `$ molecular calculations for clusters of 15–24 atoms, employing an amended xascf code of Case and Cook. The results presented in in upper graphs of Figs. 45 were calculated using the real-space multiple-scattering (RS-MS) formalism, employing clusters of 167 and 169 atoms for the Cu and Ge edges, respectively. These calculations were done using the rsms code, which is an amended descendant of the icxanes code and is maintained by our group. A few more technical details about our implementation of the RS-MS technique can be found elsewhere. In order to verify the robustness of our results, we compared the results obtained by our codes and by the selfconsistent feff8 code (version 8.10). Both code packages rely on a bit different implementations of the one-electron multiple-scattering formalism: E.g., the interstitial region is suppressed in the stage of finding the selfconsistent potential in the feff8 code while we use a proper muffin-tin formalism and Norman muffin-tin sphere radii are employed in feff8 while we use matching-potential radii. Despite these differences, both codes gave similar results for identical clusters (we used 95 atoms for Cu edge and 91 atoms for Ge edge spectra in this comparative study). The main difference consisted in up to 20% lower intensities of some low-energy ($`E25`$ eV) spectral peaks for the feff8 code, giving thus worse agreement with experiment than our xascf and rsms codes. We did not try to optimize feff8 input parameters to identify the source of this difference, our goal has been just to check that the two codes do not lead to contradictory pictures. A comparison of XANES spectra calculated for various settings of the muffin-tin potential parameters can be found, e.g., in Ref. .

The XANES calculations for 167/169-atoms clusters were performed both without any core hole and with a relaxed and screened core hole taken into account (i.e., a 1$`s`$ electron was removed from the central atom and put among the valence electrons and only thereafter the electronic structure of the cluster was selfconsistently calculated). Neither choice leads to essentially better agreement between the theory and experiment than the other one. Generally, the core hole increases the intensity of peaks at the low-energy part of the spectra. This effect is not significant at the Cu edge so we display only the results of the calculation which takes the core hole into consideration in Fig. 4 (the intensities of theoretical peaks at 8993 eV for the $`p_y`$ component and at 8997 eV for the $`p_z`$ component would be about 10% lower if the core hole was neglected). At the Ge edge the core hole effect is more significant so we display both sets of curves in Fig. 5. It appears that including the core hole actually “overcorrects” the ground state results in this case and consequently does not give rise to distinctly better agreement between theory and experiment for the Ge edge XANES.

We made analogous calculations for non-selfconsistent potentials constructed according to the Mattheiss prescription (superposition of potentials and charge densities of isolated atoms), too. As could be anticipated, selfconsistent potentials give rise to theoretical spectra which agree better with experiment than in the case of non-selfconsistent potentials, however, the improvement is not an essential one. All distinct spectral features that can be observed at the theoretical curves in Figs. 45 are present also in corresponding spectra obtained for non-selfconsistent potentials, with peak positions and intensities differing no more than $``$20% (we do not show those curves for brevity). Thus use of self-consistent potentials is not crucial for our study.

The alignment in energy of the theoretical curves shown in Figs. 45 was set so that the best overall agreement between theory and experiment is achieved. All theoretical curves were convoluted with a Lorentzian function of the width $`w`$ given by the ansatz $`w=w_c+0.03\times E`$, where the constant part $`w_c`$ accounts for the core hole lifetime and the energy-dependent part mimics the finite lifetime of a photoelectron with an energy $`E`$. The factor 0.03 was chosen just by convenience — we did not attempt to achieve the best possible agreement between theory and experiment by optimizing the smearing function.

## III Discussion

Let us concentrate first on the Cu K edge in the unit cell reference frame, where a partial comparison with the work of Cruz et al is possible. As it can be seen from Fig. 4a, our calculation describes the gross shape of the three components $`p_x`$, $`p_y`$, $`p_z`$ and their polarization splitting. However, only the $`p_z`$ component, probing states parallel to the $`c`$ axis, is reproduced by the theory as concerns the number of features (shoulders at 8986 eV and 8993 eV and peaks at 8997 eV, 9000 eV, and 9008 eV at the experimental curve), their positions (within 1–2 eV’s), and relative intensities. The reason why the two peaks of the main doublet in $`p_z`$ are not clearly separated in the experiment (either ours or that of Cruz et al) is not clear. It may be a consequence of experimental energy resolution (most probably arising from the so called thickness effect — absorption maxima are suppressed and consequently smeared for thick samples) or it may stem from a smearing caused by many-body effects, not accounted for by our theory. The other two experimental components $`p_x`$, $`p_y`$ seem to include an ingredient which defies our theoretical description substantially more than is the case of the $`p_z`$ component.

Cruz et al interpret the Cu K edge XANES of CuGeO3 in this energy range by semiquantitative arguments, relying on comparison with Cu spectra of La2CuO4 and CuO. They suggest an essentially many-body interpretation of dominant spectral features: The double structure of the main peaks at 8987 eV and 8993 eV for the $`p_y`$ component and at 8997 eV and 9000 eV for the $`p_z`$ component (see Fig. 4a) is ascribed to transitions to well-screened final states followed by satellite transitions to poorly screened states. The success of our one-electron LDA-type computation to describe at least the $`p_z`$ component correctly seems to contradict this point of view. Of course, no definite conclusion regarding the one-electron or many-body nature of the main $`p_z`$ peak splitting can be made until a proper many-body calculation is done.

As noted above, the experimental $`p_x`$ and $`p_y`$ components in Fig. 4a display more serious deviations from the one-electron theory than the $`p_z`$ component. In order to identify the source of these deviations, it might be useful to explore the partial spectral components in the local reference frame. Indeed, if we compare the theoretical and experimental curves in Fig. 4b, it emerges clearly that the primary source of discrepancy between the theory and the experiment lies mainly outside the CuO4 plane. The peak positions and relative intensities of the $`p_x^{}`$ and $`p_y^{}`$ components are reproduced by theory with a similar accuracy as was the case with the $`p_z`$ component in the cell reference frame. The absence in the experiment of a well-defined doublet structure of the main peak at 8997–9004 eV is probably caused by the same mechanism as a similar situation with the cell $`p_z`$ component mentioned above. The local $`p_z^{}`$ component is described by the theory significantly worse than the local $`p_x^{}`$ and $`p_y^{}`$ components, especially as concerns the fine structure of the peak at 8988–8992 eV in Fig. 4b.

Having this in mind, one can re-assess the situation in the unit cell reference frame: As the $`c`$ axis runs parallel to the CuO4 plane, the $`p_z`$ component probes solely states lying within this plane and, hence, can be correctly characterized by the theory (cf. Fig. 3). On the contrary, the $`p_x`$ and $`p_y`$ components probe states lying within the CuO4 plane as well as states reaching perpendicular to it. It is the perpendicular-to-CuO4 admixture into these components which spoils the agreement between theory and experiment. Without this mixing, one could have expected for Fig. 4a a similar agreement between the theory and experiment as can be seen in Fig. 4b for the $`p_x^{}`$ and $`p_y^{}`$ components.

The failure of the theory to describe the $`p_z^{}`$ component in the local reference frame is not a total one: The theory accounts for the general trends of the $`p_z^{}`$ spectral curve such as existence of a well-separated maximum at 8988–8992 eV followed by a broad structure around 9008 eV. The most notable deficiency of the theory for this polarization is not reproducing the double-peak structure at 8988 eV and 8992 eV. This failure then transforms into deficiencies in describing the unit cell $`p_x`$ and $`p_y`$ components in this energy region. Secondly, the fine structure of the second broad feature (positions and relative intensities of sub-maxima at 9003 eV and 9008 eV) is not correctly reproduced by our calculation.

At this point, it is difficult to identify the reason of this deficiency of the theory more specifically. One could make use of the analogy with La2CuO4, where the theory also describes the states within the Cu-O layers fairly accurately but fails in describing XANES components perpendicular to that layer. Guo et al attribute this failure to the presence of shake-up satellite peaks in La2CuO4 spectra and present plausible arguments for their view. However, the situation may be different for CuGeO3: Among others, the failure of the theory for the out-of-plane XANES components appears to be much more dramatic for La2CuO4 than for CuGeO3 (a whole peak missing in La2CuO4 spectrum vers. an inverted double-peak intensity in CuGeO3 spectrum). Since the calculations of La2CuO4 spectra as well as our RS-MS calculation of CuGeO3 XANES rely on the muffin-tin approximation, one cannot rule out full-potential effects as the main culprits. Intuitively one would expect non-muffin-tin corrections to be more important for the more loose out-of-plane states than for the states in the more closely-packed plane of CuO4 rectangles, so this explanation would be in accord with our results. Anyway this question seems to remain open.

As can be seen from Fig. 4, the pre-peak at the Cu K edge appears to be reproduced at the correct position even if quadrupole transitions are neglected in the calculation. We verified that if the quadrupole transitions are included, they are completely negligible in the whole energy range except for the pre-edge region around 8977 eV, where they contribute with approximately with the same intensity as the dipole transitions. This might serve as an indication of a mixed dipole-quadrupole nature of the pre-peak at the Cu K edge of CuGeO3, however, one should be quite cautious about this issue as the successful reproduction of the pre-peak position by our calculation may be just a fortuitous coincidence: The pre-edge XANES intensity crucially depends on the energy position of the onset of unoccupied states and on the structure of electronic states very close to this onset. This kind of information cannot be reliably obtained via an LDA-type calculation for a strongly-correlated material such as CuGeO3 (see Refs.  for LDA calculations of electronic structure of CuGeO3 and Refs.  for calculations going beyond LDA). Note that, e.g., in the case of CuO the agreement between theory and experiment in the pre-edge region is seemingly better for a non-selfconsistent potential than for a self-consistent one. So we think that we cannot draw really reliable conclusions regarding the pre-edge region and, consequently, do not even display the corresponding “quadrupole–included” curves here.

The Ge K edge is decomposed in the unit cell reference frame in Fig. 5. As noted already in Sec. II C, the best agreement between theory and experiment would be attained for curves lying somewhat between the data obtained when the core hole is present and when it is neglected. Both calculations account for the strong polarization (i.e., angular) dependence of the experimental curves fairly well. However, not all components are described by the theory with the same accuracy. The main peak of the $`p_x`$ component is too broad in the calculated spectra and neither the fine oscillations seen in the experimental $`p_x`$ curve are reproduced by the theory appropriately (though including the core hole improves this a bit). The main doublet in the $`p_y`$ component is reproduced, however, the separation of its peaks is 5 eV in the experiment and 6 eV in the theory. At the $`p_z`$ component, the calculation without the core hole reproduces the 11101 eV and 11110 eV experimental peaks both in positions and relative intensities, just the 11105 eV shoulder is missing in the calculated curve. If the core hole is included, the low-energy shoulder at 11099 eV of the theoretical $`p_z`$ curve is drastically increased, worsening thus the agreement with experiment. It seems therefore that a proper description of the core hole effect at the Ge edge of CuGeO3 has to go beyond the static relaxed and screened model. We did not try to employ other simple — less frequently used — prescriptions for core hole treatment (unrelaxed and/or unscreened hole) as they have not worked well with other non-metallic systems.

Overall it appears that the best agreement between theory and experiment has been achieved for the $`𝜺`$$`c`$ component $`p_z`$, next comes the $`𝜺`$$`b`$ curve and, finally, worst agreement occurs for the $`𝜺`$$`a`$ component $`p_x`$. Although we are unable to find unambiguously what is the reason for this “hierarchical” behavior, we believe that the degree of packing of the neighborhood of Ge atoms in various directions may be a factor. Namely, the Ge atoms are nearly tetrahedrally coordinated by four O atoms at 1.74–1.79 Å and the $`a`$, $`b`$, and $`c`$ directions hold different angles with those oxygens. The $`a`$ direction avoids the tetrahedron corners as much as possible, holding a 54 angle with all the Ge-O bonds. The minimum angle between the $`b`$ and $`c`$ directions and any of the Ge-O bonds is 36, on the other hand. Moreover, the $`c`$ direction points exactly to the Ge atoms which form the second coordination shell around germanium at 2.94 Å. Hence, a rule of thumb emerges that the more open is the local geometry probed by a particular spectral component $`p_x`$, $`p_y`$, or $`p_z`$, the worse agreement between theory and experiment at the Ge K edge arises. A possible explanation of this correlation might rest with the muffin-tin approximation we employ, as non muffin-tin effects are expected to be more significant at open geometries than at close ones.

Experimental XANES spectra at the O K edge of CuGeO3 were presented by Corradini et al and by Agui et al for energies up to 25 eV above the absorption threshold. The interpretation of O edge spectra is complicated by the fact that there are two inequivalent oxygen sites in CuGeO3, meaning that one sees a superposition of two edges in the experiment actually. We attempted to reproduce the polarization dependence of the O K edge spectra measured by Corradini et al by a RS-MS calculation for the same self-consistent potential which we employed for calculating the curves displayed in Figs. 45. The energy shift between the edges of the two inequivalent oxygens was set by hand, as there are several factors affecting its value which cannot be described with a sufficient accuracy by an LDA-type calculation (a brief discussion of those effects can be found, e.g., in Ref. ). We have found that there is no suitable value of such a shift which would lead to the reproduction of the two distinct polarization-dependent peaks within the first 3 eV above the O K edge threshold, as observed in the experiment. On the other hand, the relatively broad main peak at 5–10 eV above the threshold does not exhibit any distinct angular-dependent features at all and, consequently, can be at least roughly reproduced for several different values of the energy shift between the two O edges, offering thus no clue for its proper value. We do not display the results here for brevity, concluding that our calculation cannot be used as a guide for interpreting the polarization dependence of the O K edge absorption spectrum of CuGeO3. Strong electron correlations, unaccounted for by the LDA framework, seem to be the most probable explanation for the failure of our calculations to reproduce the polarized O K edge XANES close to the threshold. Note that for that reason (unreliability of LDA at the x-ray absorption threshold in CuGeO3) we do not discuss the pre-peaks at the Cu and Ge edges in detail either. On the other hand, those parts of the spectra which correspond to photoelectron energies higher than $`E5`$ eV can be at least partially described by a one-electron LDA-type approach, as demonstrated above (Figs. 45).

The fact that a relatively simple theory appears to be able to reproduce gross trends in XANES of an insulating, probably charge-transfer oxide is quite surprising on its own. It seems that strong electron correlations in this type of compound need not be so crucial at photoelectron energies above the pre-edge, contrary to what has been generally anticipated so far.

## IV Conclusions

The main features of polarized Cu K edge and Ge K edge XANES of CuGeO3 can be described fairly well within the one-electron framework. Contrary to earlier suggestions, the main peak splitting for the $`𝜺`$$`c`$ polarization at the Cu K edge can be correctly reproduced within the one-electron LDA-type approach (no need for superpositioning of well-screened and poorly-screened states). The source of the remaining discrepancies between theory and experiment at the Cu K edge XANES can be better identified and understood if the polarized spectra are decomposed in the local reference frame attached to the nearest Cu neighborhood rather than in the unit cell reference frame. We have found that it is the out-of-CuO4-plane $`p_z^{}`$ component which defies the one-electron RS-MS calculation for a muffin-tin potential. For the Ge K edge XANES, the agreement between the theory and the experiment appears to be better for those polarization components which probe more compact local surroundings than for those which are directed to the interstitial parts of the crystal. Including the core hole affects teh Ge edge theoretical spectra significantly more than at the Cu edge and, to a certain degree, leads to a worse agreement with Ge edge experiment in comparison with the case when the core hole is neglected.

## Acknowledgements

The theoretical part of this work was supported by grant 202/02/0841 of the Grant Agency of the Czech Republic. The experimental part was supported by Hamburger Synchrotronstrahlungslabor HASYLAB Project No. II-98-058. The use of the crystin structural database was financed by grant 203/02/0436 of the Grant Agency of the Czech Republic.


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# R Aquarii spectra revisited by SUMA

## 1 Introduction

The symbiotic star R Aquarii (R Aqr) is an interacting system of a long-period Mira variable (LPV) and a hot star. The optical light curve is dominated by the 386.83 day pulsation period of the LPV, while the presence of a hot companion and its accretion disk is inferred from the ultraviolet spectra. The binary system is characterized by a highly inclined orbit to the line of sight (i$``$ 70 degree) with large eccentricity (e $``$0.8), a semi-major axis of 2.7 1014 cm (Meier & Kafatos 1995), and an orbital period of $``$ 44 yr (Wilson et al 1981, Hinkle at al. 1989, Hollis, Pedelty, & Lyon 1997). A binary separation of 11 AU is evaluated adopting a distance to Earth d $``$ 200 pc (Solf & Ulrich 1985, Hollis et al. 1997; see also Viotti et. al 1997).

The binary system hosts a compact HII region within a filamentary oval nebula (Kafatos, Michalitsianos, & Hollis 1986) and is surrounded by a large and complex nebulosity. Two jets oriented at SW and NE have been detected and were observed at ultraviolet, optical, and radio wavelengths. The bipolar morphology of R Aqr detected by VLA data (Kafatos et al 1989) was confirmed by HST high resolution images (Paresce et al 1991, Paresce & Hack 1994). Meier & Kafatos (1995, Fig. 1) show the position of the NE and SW jets with respect to the central region of R Aqr.

The extensive IUE monitoring of the spectra from the central HII region and from the NE and SW jets has been analysed by Hollis et al (1991) and Meir & Kafatos (1995). In particular, the HII region and the NE jet temporal changes show increasing emission line intensities from 1979 to 1989, while the SW jet shows a decrease by a factor of 1.5 between 1989 and 1991.

Both shocks and photoionization by the hot star have been evoked as the excitation mechanisms that produce the rich emission line spectra from the jets (Hollis et al 1991). The observed line ratios could not be explained by pure photoionization models and also shock dominated models (Binette et al 1985) were not successful to reproduce them. Some discrepancies also result from the modelling of Burgarella, Vogel, & Paresce (1992) who accounted for shock and photoionization by the hot source, which were not calculated in a consistent way.

In this paper we would like to investigate the R Aqr system adopting the colliding wind scenario. In symbiotic binaries the collision of the winds from the hot star and the red giant creates a complex hydrodynamic structure (Nussbaumer 2000 and references therein). The emitting gas within the system is then ionized and heated both by the photoionizing flux from the hot star and by shocks.

We will follow the same procedure as previously adopted for HM Sge (Formiggini, Contini, & Leibowitz 1995), AG Peg (Contini 1997), RR Tel (Contini & Formiggini 1999), etc., focusing on the physical conditions in the emitting nebulae by modelling the emission spectra in the central HII region and in the jets.

Models which consistently account for shock and photoionization from an external source are used (Sect. 2), adopting for the calculations the code SUMA (see Viegas & Contini 1994, Contini 1997, and references therein).

We will start by modelling the optical and UV line ratios in the SW and NE jets (Sect. 3). We will investigate the time evolution of the UV spectra from the HII region in Sect. 4, since no optical spectra are given for the internal region of R Aqr. The models will be cross checked by the agreement with the spectral energy distribution (SED) of the continuum (Sect. 5). Concluding remarks appear in Sect. 6

## 2 The models

Two shock fronts are created at collision of the winds between the stars, one propagating in reverse toward the hot star and the other propagating outwards the system. Recent observations of symbiotic novae show that spectra are also emitted from the downstream region of shocks propagating outside the system and eventually merging with the ISM (Contini & Formiggini 2001).

The nebula between the stars is ionised and heated by both black body radiation from the hot star and the (reverse) shock (see Contini & Formiggini, 2000, Fig. 1). Therefore, radiation reaches the very shock front edge of the nebula. On the other hand, radiation and shock act on opposite edges of the nebula downstream of the expanding shock which propagates in the red giant atmosphere.

SUMA calculates the emitted spectrum from a gas in a plane parallel geometry. The model input parameters are those which describe the shock (the shock velocity, $`\mathrm{V}_\mathrm{s}`$, the preshock density, $`\mathrm{n}_0`$, and the preshock magnetic field, $`\mathrm{B}_0`$), those which represent the radiation flux (the colour temperature of the hot star, $`\mathrm{T}_{}`$, and the ionization parameter, U), the geometrical thickness of the emitting nebulae, D, the dust-to-gas ratio, d/g, and the relative abundance to H of the elements, He, C, N, O, Ne, Mg, Si, S, A, and Fe.

The choice of the input parameter ranges is described in the following.

The radiation flux from the hot star is a black body distribution of temperature $`\mathrm{T}_{}`$ selected by the best fit of the line ratios (NV/CIV, HeII/H$`\beta `$, CIII\]/CIV, etc.). $`\mathrm{T}_{}`$was evaluated to 40 000 K by Bulgarella et al (1992) leading, however, to underpredicted HeII lines, and between 50 000 K and 60 000 K by Meier & Kafatos (1995) by the Zanstra method. They claim that the NV excitation would need a higher $`\mathrm{T}_{}`$, up to 80,000 K, and they also claim that ”the overall ionization state obtained by IUE does not provide evidence for such high state of ionization”. However, the ionization structure of the emitting nebulae is not easily predicted. We will select $`\mathrm{T}_{}`$ by the best fit of the line ratios (Sect. 3.1.1).

We adopt $`\mathrm{B}_0`$ between 10-3 \- 10-4 gauss, that was found for other symbiotic systems. The relatively high magnetic field is in agreement with the magnetic field in the environments of isolated giants (Bohigas et al. 1989).

$`\mathrm{V}_\mathrm{s}`$ is indicated by the FWHM of the line profiles, although the shock velocity is not exactly the velocity of the gas. Hollis et al (1991, Fig. 3) suggest velocities of $``$ 150 $`\mathrm{km}\mathrm{s}^1`$in the jets and of $``$ 90 $`\mathrm{km}\mathrm{s}^1`$in the HII region. However, Michalitsianos, Perez, & Kafatos (1994) give evidence to velocities up to 300 $`\mathrm{km}\mathrm{s}^1`$(see Sect. 5).

$`\mathrm{n}_0`$ is selected from the ratio of typical lines. Notice, however, that the lines are emitted from the gas downstream, where compression leads to a density $`>`$ $`\mathrm{n}_0`$ by a factor which depends on $`\mathrm{V}_\mathrm{s}`$, $`\mathrm{B}_0`$, and $`\mathrm{n}_0`$.

The geometrical thickness of the emitting nebula, D, is determined phenomenologically by the best fitting models but is constrained by the dimensions of the system.

We adopt relative abundances close to solar (He/H=0.1, C/H=3.3 10-4, N/H= 10-4, O/H=5. 10-4, Ne/H=8.3 10-5, Mg/H=2. 10-5, Si/H= 3.3 10-5, S/H=1.6 10-5, Ar/H=6.3 10-6, and Fe/H=4. 10-5) as a first guess, refining them by the fitting process of the spectra emitted from different regions throughout the system.

A dust-to-gas ratio by mass, d/g = 4. 10-4 is used for all models.

To obtain the best fit of calculated to observed data the spectra emitted from the different nebulae within the R Aquarii system are summed up adopting relative weights. The relative weight, w, is proportional to the emitting area of the nebula corresponding to a model.

The models are described in Table 1.

For sake of clarity in the following, models referring to single nebulae are indicated with m (e.g. m1SW); models referring to averaged results are indicated by the capital M (e.g. M1NE).

## 3 Line spectra from the jets

In the present investigation we will treat the optical and UV spectra separately, because of the different sizes of the entrance apertures (see Hollis et al. 1992). The observations in the optical range by Hollis et al (1991) have been obtained in November-December 1989. In the UV we refer to Meier & Kafatos (1995) who analysed a set of good signal-to-noise low resolution IUE spectra of R Aqr, between 1979 and 1992. The compact HII region and the NE jet were observed in several epochs, while for the SW jet only two spectra are available. The line intensity errors were evaluated to 4 % - 5% for the strongest lines and up to 10 % - 15 % for the moderately exposed ones.

The input parameters suggested by Hollis et al. (1991) are taken as a first choice; they are, however, modified in order to achieve the best agreement with the data.

### 3.1 The SW jet

First we consider the SW jet, which corresponds to the A’ feature in Meier & Kafatos (1995, Fig. 1, bottom). The aperture of the spectrograph was carefully positioned to receive only the jet contribution, and the data by Meier & Kafatos (1995, Table 2C) represent the emission solely from the SW jet (S. R. Meier, private communication).

#### 3.1.1 The optical line ratios

In Table 2 the optical observed line intensity ratios to H$`\beta `$ (column 2) are compared with model results (columns 3, 4, and 5). Although the high \[OII\]/H$`\beta `$ and \[OIII\] 5007+/H$`\beta `$ line ratios suggest that a shock dominated (SD) model should explain the optical spectrum, the \[SII\] 6717/6730 line ratio ($`>`$ 1) is not well fitted by model m1SW, which is characterized by U=0 and a high $`\mathrm{n}_0`$.

So, another component must be considered with lower $`\mathrm{n}_0`$ (and $`\mathrm{V}_\mathrm{s}`$). We present in Table 1 the radiation dominated (RD) model m2SW calculated with $`\mathrm{n}_0`$ = 100 $`\mathrm{cm}^3`$, $`\mathrm{V}_\mathrm{s}`$= 80 $`\mathrm{km}\mathrm{s}^1`$and $`\mathrm{T}_{}`$= 80 000 K. The weighted sum of the two models, MSW(opt), is given in Table 2, column 5. Model m2SW shows some discrepancies for most of the line ratios, but a better fit to \[SII\] 6717/6730, and most importantly, it leads to a better agreement of the summed spectrum with the data (Table 2). An RD model, corresponding to $`\mathrm{n}_0`$=65 $`\mathrm{cm}^3`$, which provides \[OIII\]/H$`\beta `$ and \[OII\]/H$`\beta `$ better fitting the observations was discarded when modelling the UV spectra ((Sect. 3.1.2). In fact, optical and UV spectra are modelled consistently, and the RD model is choosen cross-checking the results in the UV ranges, until a fine tuning is obtained. Adopting w(m1SW) : w(m2SW) :: 1: 3 (last row of Table 2), which leads to the best fit of the observed optical spectrum, the \[SII\] line ratio is still lower than observed in the averaged spectrum. In fact, H$`\beta `$ corresponding to m2SW is by a factor of $``$ 10 lower than H$`\beta `$ calculated by m1SW.

The colour temperature of the hot star $`\mathrm{T}_{}`$=80 000 K, which is adopted to explain the optical spectrum from the SW jet, was selected from a large grid of models calculated with different $`\mathrm{T}_{}`$. This temperature was found too high by Meier & Kafatos to match all the UV spectral line fluxes. However, compression downstream of the shock front leads to high densities which speed up the cooling rate and a region of low temperature gas also appears inside the nebula.

For sake of consistency, this value will be adopted hereafter to model the spectra from the NE jet and the HII region.

#### 3.1.2 The evolution of the UV spectra

Model results for the SW jet are given in Table 3 and are compared with the data in Table 4.

The line ratios are given relative to CIV, which is generally a strong line. However, high CIII\]/CIV and CII\]/CIV ($`>`$ 1) characterize the R Aqr UV line spectra. The spectra which appear in columns 3 and 5 of Table 4 (M1SW and M2SW, respectively) represent the weighted sums of the two models, m1SW and m2SW, that were selected by fitting the optical lines (Table 1). The summed spectra in the two epochs correspond to different relative weights of the SD and RD models. Adopting, on the other hand, the relative weights indicated by the best fit of the optical lines we could not obtain an acceptable agreement to the observed UV line ratios. Different relative weights (w(SD) : w(RD) :: 1 : 300 in 1989 and w(SD) : w(RD) :: 1: 350 in 1991, instead of 1 : 3 as in the optical range) lead to the best fit of the UV spectra. Although the fit is rough the trend is rather save. Considering the observational errors, such a small difference in the relative weights could be in agreement with non-variability of the spectra.

In order to better understand the results, the distribution of the fractional abundance of some significant ions, as well as the distribution of the temperature and density throughout the SD and RD nebulae are given in Fig. 1 and Fig. 2, respectively.

The high relative weight of the RD model indicates that a large region of gas, affected by photoionization from the hot star and corresponding to characteristics closer to the ISM, contributes to the observed fluxes. The extended region shows, in fact, relative small densities and velocities not exactly fitting the conditions of the jet bulk.

The increasing weight of the RD model with time could explain the decline of the SW jet. In fact, more IS matter is swept up by the shock at latest epochs. A larger contribution corresponds to weaker fluxes because the RD model is characterized by relatively low densities and velocities. To obtain the distance r of the SW jet from the hot source, recall that the fluxes are calculated at the nebula. Adopting a distance d = 200 pc, the data from Meier & Kafatos (1995, Table 2C), and the results of model m1SW, we compare the observed and calculated fluxes of the NV line, 1.5 10-13 $`\times `$ (200 pc)2 = 38.9$`\times `$ 0.0037 $`\times `$ r2. The distance of the bulk of the SW jet from the center of the system results r$``$ 6 1014 cm.

### 3.2 The NE jet

The NE jet is outlined in Meier & Kafatos (1995, Fig. 1) and encompasses the regions A, B, and D in VLA 6 cm observations.

#### 3.2.1 The optical line ratios

The observed optical lines are from Hollis et al. (1991, Table 3) and sample the regions near the peak of the jet emission.

The optical spectrum (Table 2) is explained by a composite model (m2NE) characterized by a shock of 140 $`\mathrm{km}\mathrm{s}^1`$, $`\mathrm{T}_{}`$=80 000 K, and a rather low U=2.2 10-3. Some line ratios (HeI/H$`\beta `$, \[OIII\]/H$`\beta `$, \[OI\]/H$`\beta `$, and \[SIII\]/H$`\beta `$) are better fitted by a similar model with $`\mathrm{V}_\mathrm{s}`$=150 $`\mathrm{km}\mathrm{s}^1`$(n3NE).

A low U, reduced by dilution, confirms that the NE jet is rather far away from the hot star. The distance r of the emitting nebula in the jet from the hot star is calculated relating the photon flux from the hot star, $`𝒩`$ with the ionization parameter : $`𝒩`$ (Rhot/r)2 = U n c, where n is the density and Rhot = 5 108 cm is the radius of the hot star. Adopting n = 3 104 $`\mathrm{cm}^3`$ from Fig. 3, r results 2 1015 cm.

#### 3.2.2 The evolution of the UV spectra

Table 3 shows the UV spectra calculated by models m1NE, m2NE, m3NE, and m4NE which are selected to fit the spectra of the NE jet in different epochs. Model m4NE, which is characterized by conditions closer to those of the ISM, is similar to m2SW (Table 1, column 3) that was found to improve the fit of the SW jet spectrum (relatively low $`\mathrm{V}_\mathrm{s}`$, $`\mathrm{n}_0`$, $`\mathrm{B}_0`$, and a large D). The models are all RD dominated. The line ratios refer to H$`\beta `$= 1. In order to understand the line ratios, we present in Fig. 3 the distribution of the fractional abundances of the most significant ions, as well as of the temperature and density throughout the nebula corresponding to model m2NE.

In Table 5 we compare model results with spectra at different epochs for the NE jet. The data (Meier & Kafatos 1995, Table 2B) represent the fluxes at different epochs. We could not use line ratios to CIV, as in Table 4, because the CIV line is saturated. Viotti et al. (1987) in 1985 Dec 23-25 measured the CIV flux of 28.8 10-13 $`\mathrm{erg}\mathrm{cm}^2\mathrm{s}^1`$. This value is intermediate between the 1983 flux and the 1986 lower limit (Table 5).

We obtain an acceptable fit of the data summing up m2NE with model m4NE (Table 1, last column). The spectra resulting from the weighted sum of m1NE, m2NE, and m3NE with model m4NE are presented in Table 5 (M1NE, M2NE, and M3NE, respectively). The relative weights appear in the last row of Table 3. The arrows indicate that SiIV and OIV\] line fluxes are summed up.

The fit is acceptable, although Table 5 shows that SiII, \[OII\], and MgII are lower than observed. The calculated fluxes of the SiIV and SiIII\] lines are higher than observed and could indicate that Si is partly locked into dust grains. The anomalous flux of the HeII 3203 line can be due to the fact that it falls at the IUE sensitivity limit.

The errors in observations and in model calculations do not permit to distinguish between the physical conditions in the emitting gas between December 1987 and June 1989.

As found for the optical lines, a model with $`\mathrm{V}_\mathrm{s}`$=150 $`\mathrm{km}\mathrm{s}^1`$(m3NE) explains the spectra at later epochs. Therefore, in Table 5 this model is compared with both the spectra at 1987 and 1989, while the model with $`\mathrm{V}_\mathrm{s}`$=140 $`\mathrm{km}\mathrm{s}^1`$better fits the conditions at 29/12/1986.

A sensible difference of line fluxes is noticed between May 1983 and December 1986. Although many different models should be considered, we have adopted model m4NE with the same weight as in 1986-1989 and model m1NE characterized by a lower velocity and a higher density than m3NE. This suggests that the shock has accelerated with time propagating outwards the system, throughout the decreasing density gradient of the red giant atmosphere (Contini 1997).

The ionization parameter U increasing at later epochs indicates that it changes with the Mira pulsation period, rather than with dilution. The jets are perpendicular to the accretion disk and to the orbital plane. Therefore, obscuration of the hot source is due to dusty material ejected by the Mira. A time interval of 3.6 years between May 1983 and December 1986 corresponds to 3.4 pulsation periods, leading to a different U.

We can now calculate the distance r of the NE jet from the binary system in the different epochs. Comparing the observed NV 1240 flux at Earth in 1987 (15.2 10-13 $`\mathrm{erg}\mathrm{cm}^2\mathrm{s}^1`$) with the flux calculated by model m3NE, r results 2 1015 cm and in 1986 r = 1.8 1015 cm. In 1983 the flux of NV was 8.6 10-13 $`\mathrm{erg}\mathrm{cm}^2\mathrm{s}^1`$and r=1.4 1015 cm, indicating that the NE jet has slightly farthened from the central system between 1983 and 1987.

To calculate the distance of the low density region we consider the HeII 1640 line in m4NE and find r= 2.26 1015 cm. The results confirm that different conditions coexist in the complex region representing the jets.

In conclusion, the observed trend of increasing line fluxes with time is explained by a slight acceleration of the shock expanding in the surrounding of the binary system.

## 4 The HII region

We present in Table 6 the best fitting model of the spectra emitted by the HII region in the different epochs. The data are taken from Meier & Kafatos (1995, Table 2A). The position of the IUE spectrograph aperture integrates both the features identified as part of the HII region, as well as the SW jet region (Meier & Kafatos). However, the fluxes emitted from the jets are by a factor $``$ 3 lower than those from the HII region, so we will refer to these data as representative of the HII region, with a minor contamination of the jets.

The models are described in the bottom of Table 6. For all epochs a preshock density of 6 104 $`\mathrm{cm}^3`$ and $`\mathrm{V}_\mathrm{s}`$ slightly higher than 100 $`\mathrm{km}\mathrm{s}^1`$explains almost all of the line ratios. These conditions correspond to a postshock density of $``$ 6. 105 $`\mathrm{cm}^3`$. Notice, however, that the magnetic field also plays an important role in downstream compression. We have found $`\mathrm{B}_0`$=2 10-3 gauss, which is rather high, thus preventing a large compression. A geometrical thickness, D = 2 1014 cm leads to the best agreement of calculated with observed spectra.

The models adopted in Table 6 (m1HII, m2HII, m3HII, and m4HII) are calculated considering that the shock and the photoionising flux act on the same edge of the emitting nebula.

This condition corresponds to the reverse shock, which was created by collision of the winds between the stars (Sect. 2).

The distribution of the fractional abundance of some significant ions, as well as of the temperature and density downstream of the reverse shock are given in Fig. 4,

Table 6 shows that NV/CIV slightly changes with time, while HeII/CIV decreases. The results of model calculations generally show that NV/CIV increases with $`\mathrm{V}_\mathrm{s}`$ , while HeII/CIV and CIII\]/CIV increase with both $`\mathrm{T}_{}`$ and U. The ionization parameter is diluted by distance, suggesting, therefore, that the shock front is slightly farthening from the hot source. The distance from the hot source in 1991, calculated by comparing the HeII line is 8.8 1013 cm, while in 1980 the distance is 8.6 1013 cm. The difference is negligible, considering the errors in the data and in the models. Therefore, the reverse shock is most probably a standing shock.

The agreement of model results with the data is good enough and indicates that the contribution of the expanding shock is negligible. In fact, the expanding shock, many years after collision, has reached the outskirts of the system. Here, the density is relatively low (103 $`\mathrm{cm}^3`$) and the nebula downstream of the expanding shock is reached by a weak radiation flux. Therefore, the intensity of the lines is by at least a factor of 104 lower than the intensity of the lines emitted downstream of the reverse shock.

## 5 The SED of the continuum

In Fig. 5 we compare the observed continuum SED with the calculated SEDs of the models corresponding to the prevailing conditions in the R Aqr system.

The data in the near-IR (filled squares) come from Le Bertre (1993), those in the mid-IR (open squares) from Monnier, Geballe, & Danchi ( 1998), in the far-IR are taken from IRAS (filled circles). The data in the radio range come from Dougherty et al (1995). The fluxes from the different features corresponding to the central region (open triangles) and to the jets (filled triangles) have been summed up.

A black-body radiation with a temperature of T=2800 K (long-dashed line) represents the red giant (Anandarao & Pottasch 1986, Meier & Kafatos 1995). Moreover, we have added a black-body emission corresponding to T=1000 K (long-dash-short-dash line) to represent emission from dust in the inner radius of the Mira (see Tuthill et al 2000). Absorption by silicates at $``$ 9.7 $`\mu `$m is clearly noticed.

The models were selected by modelling the line spectra in previous sections. Each model corresponds to two curves, one is bremsstrahlung radiation from the gas and the other is reradiation by dust in the IR. Dust grains and gas are coupled entering the shock front and mutually heat each other (Viegas & Contini 1994). So, high velocity models correspond to mid-IR emission and low velocity models to far-IR. In the present case, there are no data in the very far-IR to constrain the dust-to-gas ratio (d/g = 4. 10-4 is used in the models) in the jet regions. However, Fig. 5 shows that most of the corresponding frequency range is occulted by the black-body emission from the red giant.

The models are represented in Fig. 5 according to the relative weights. They are constrained only by the datum in the UV (from Kafatos, Michalitsianos, & Hollis 1986) and by the data in the radio. Model results should be summed up to best fit the UV datum, however, they are shown one by one in order to better understand single model contributions in the different frequency ranges. Solid lines refer to model M4HII which represents the HII region and corresponds to a shock velocity of $`\mathrm{V}_\mathrm{s}`$= 120 $`\mathrm{km}\mathrm{s}^1`$. Short-dashed lines correspond to the SD model m1SW, dash-dotted lines correspond to model m2NE.

Dotted lines in Fig. 5 refer to the model calculated with $`\mathrm{V}_\mathrm{s}`$=300 $`\mathrm{km}\mathrm{s}^1`$and $`\mathrm{n}_0`$=1000 $`\mathrm{cm}^3`$ (Michalitsianos et al. 1994). Relatively high velocities can survive when high velocity gas in the jets collides with ISM inhomogeneities with a relatively low density. A shock velocity of 300 $`\mathrm{km}\mathrm{s}^1`$corresponds to a temperature of 1.4 106 K in the post shock region. This temperature is responsible for soft X-ray emission observed by Chandra below 1.5 KeV, while the hard X-ray emission observed from the central region of the system comes from the accretion disk (Kellogg, Pedelty, and Lyon 2001).

The optical and UV spectra, however, calculated with $`\mathrm{V}_\mathrm{s}`$=300 $`\mathrm{km}\mathrm{s}^1`$and $`\mathrm{n}_0`$ $`<`$ 1000 $`\mathrm{cm}^3`$

are weak compared with the spectra calculated for the jets and the HII region (see Sects. 3 and 4) because a) the gas at a temperature of $``$ 106 K will hardly recombine at a distance within the dimension of the system and b) line intensities are $``$ n2. The H$`\beta `$ flux calculated with $`\mathrm{n}_0`$ = 1000 $`\mathrm{cm}^3`$ would be $``$ 4.3 10-7 $`\mathrm{erg}\mathrm{cm}^2\mathrm{s}^1`$(cf. Table 1). The corresponding NV and CIV lines are weak but observable and may appear in the wings of the line profiles as the contribution of a relatively broad component. So, this model explains the soft X-ray data in the SED of the continuum, but its contribution to the line spectra is negligible. This problem, however, awaits new higher resolution/higher sensitivity space UV observations.

Fig. 5 shows that the radio data in the different positions follow a thermal curve in agreement with Dougherty et al (1995). Bremsstrahlung radiation from the NE jet overpredicts the data in the radio. Recall that self-absorption increases with wavelength and can reduce emission at $`\nu <`$ 10 GHz (Contini 1997).

## 6 Concluding remarks

In the previous sections we have analysed the optical spectra emitted from the jets and the temporal evolution of the UV spectra from the jets and from the HII region. We have demonstrated throughout the modelling of the different regions of R Aqr that the coupled effect of radiation from the hot star and shocks give a consistent explanation to some of the questions raised by the observational evidence.

The modelling of the spectra indicates a temperature of $`\mathrm{T}_{}`$=80 000 K for the hot white dwarf component of the R Aqr system. This high temperature, already suggested by Meier & Kafatos, is justified by the consistent account for the shocks.

The time evolution of the NE jet is thus explained by the decreasing of the density gradient in the outer region of the system and by a small change in the obscuration of the hot source by the Mira dusty envelope. The spectral evolution of the NE jet indicate that between 29/12/1986 and 5/6/1989 the shock velocity has increased by a very small factor, from 140 $`\mathrm{km}\mathrm{s}^1`$to 150 $`\mathrm{km}\mathrm{s}^1`$. At earlier epochs (25/5/1983) the physical conditions of the emitting gas were slightly different, corresponding to lower $`\mathrm{V}_\mathrm{s}`$(120 $`\mathrm{km}\mathrm{s}^1`$), a higher density by a factor of $``$ 1.8, and a lower U by a factor of $``$ 1.4.

The decrease of the SW UV line intensities between 1989 and 1991 is due to the increased contribution of low density-velocity interstellar matter from the region of the jet at later epochs.

In the HII region the evolution of the UV spectra from 8/11/1980 to 26/5/1991 indicates that the reverse shock is quite likely a standing shock.

The results obtained by modelling the line spectra are cross-checked by the fit of the continuum SED. It is found that a black-body temperature of 2800 K reproduces the radiation from the red giant and an additional component of black-body emission of 1000 K is emitted by dust from the envelop of the red giant.

Model calculations confirm that the radio emission is of thermal origin, however, the contribution of synchrotron radiation, created by Fermi mechanism at the shock front, cannot be excluded.

We found that the bulk region of the NE jet emission is at a distance of about 2 1015 cm from the binary system in 1987, and for the SW jet is at $``$ 6 1014 cm. The distance of the reverse shock from the hot source is about 9 1013 cm.

The magnetic field varies from 2 10-3 gauss in the HII region to a minimum of 10-4 gauss in the extended region. In the bulk of the jets we found $`\mathrm{B}_0`$ = 10-3 gauss. Recall that turbulence created by Rayleigh-Taylor instabilities near the shock front may increase the magnetic field by some orders (see Contini & Prialnik 1997).

## 7 Aknowledgments

We are very grateful to the referee for many interesting remarks that highly improved the presentation of the paper.