Scattering model, multiple

In the cellular multiple scattering model , finite clusters of atoms are subjected to condensed matter boundary conditions in such a manner that a continuous spectrum is allowed. They are therefore not molecular calculations. An X type of exchange was used to create a local potential and different potentials for up and down spin-states could be constructed. For uranium pnictides and chalcogenides compounds the clusters were of 8 atoms (4 metal, 4 non-metal). The local density of states was calculated directly from the imaginary part of the Green function. The major features of the results are ... 

A methodology for structural studies of the first and second coordination shells in [Cr(OH2)6]3+ and related complexes in aqueous solutions, based on multiple-scattering modeling of XAFS spectra, has been developed by Munoz-Paez and co-workers.523-525 Another technique, recently applied to studying of inner- and outer-sphere H20 coordination in [Cr(OH2)6]3+, is H nuclear magnetic relaxation dispersion (NMRD).526 Applications of different instrumental methods led to consistent results, indicating the presence of 13 1 H20 molecules with an average Cr "0 distance of 4.02 A in the second coordination shell of [Cr(OH2)6]3+ in aqueous solutions.9... 

In Figure 4 our calculated cross sections for the 3cTg level are compared with the results of the Stleltjes moment theory (STHT) approach (25) and of the continuum multiple scattering model (CMSM)... 

The large branching ratios predicted by the multiple scattering model is certainly an Indication of the poor representation of the R dependence of the molecular ion potential in this model. It is important to note that substantial non-Franck-Condon behavior of this branching ratio occurs at photon energies well above the peak position of the resonance (27). 

Third, while these Ideas were developed (36) In the context of molecular photolonlzatlon, the continuum elgenchannel concept carries over without any fundamental change to electron-molecule scattering. Finally, while we have used one-electron wavefunctlons here, obtained with the multiple-scattering model, we emphasize that the elgenchannel concept Is a general one and we look forward to Its use In the analysis of more sophisticated, many-electron molecular continuum wavefunctlons. 

Johnson KH (1966) Multiple-scattering model for polyatomic molecules. J Chem Phys 45 3085-3095 Johnson KH (1973) Scattered-wave theory of the chemical bond. Adv Quantum Chem 7 143-185 Joly Y (2001) X-ray absorption near-edge stmcture calculations beyond the muffin-tin approximation. Phys Rev B63 125120-1-10... 

Natoli CR (1983) Near-edge absorption stracture in the framework of the multiple scattering model. Potential resonance on barrier effects. In A Bianconi, L Incoccia, S Stipcich (eds) EXAFS and Nearedge Stracture. Springer Ser Chem Phys 27 43-47... 

The semi-relativistic multiple scattering model of ref. [Ra85] starts mth the following operator eigenvalue equation for the pA system ... 

Johnson, K. H. (1966). Multiple-Scattering model for polyatomic molecules. Journal of Chemical Physics, 45, 3085. 

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