Berlin 2001 – wissenschaftliches Programm
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MO: Molekülphysik
MO 12: Posters Friday: Spectroscopy
MO 12.34: Poster
Freitag, 6. April 2001, 12:30–15:00, AT3
Multiple photoabsorption and anomalous elastic scattering of X-rays by simple molecules near K-threshold — •Victor Yavna, Alexey Nadolinsky, Alexey Hopersky, and Svetlana Yavna — Rostov State University of Transport Communication, Rostov-na-Donu 344038 Russia
K-photoabsorption spectra of HF and HCl are studied using one-centre method in [1]. The disadvantage of one-centre method is slow convergence of the expansion series in molecules with non-hydride ligands. This difficulty is got over in [2] using one-centre expansion of the core MOs optimised with Roothaan routine. K-absorpthion spectra of CO and N2 are calculated. The effect of core relaxation is included. K-absorption spectra of HF and HCl are obtained with account of the vibronic phenomena.
The spectra of multiple ionization of CO and N2 in the region of the CK- and NK-thresholds are studied [3]. Additional excitation and ionization from 1π - and 5σ -shells are included. The effects of many-electron correlations on the extent of multiplet structure is studied.
Strong orientation effect is discovered theoretically upon the change of the scheme of the experiment on anomalous elastic scattering of linearly polarized X-rays by oriented linear diatomics near the inner-shell thresholds. Within the one-centre approximation for the MOs the analytical structure of the linear molecule formfactor is obtained [4].
[1] Yavna V.A. et al. (1993) Opt. Spectr. (Russia) 75, 39
[2] Yavna V.A. et al. (1994) J. El. Spectr. Rel. Phenom. 68, 267
[3] Yavna V.A. et al. (1998) J. El. Spectr. Rel. Phenom.94, 49
[4] Yavna V.A. et al. (2000) J.Phys.B: AT.Mol.Opt.Phys. 33, 324