ORDINARY AND ROTATORY INTENSITIES FOR X-RAY-ABSORPTION AT THE C-1S EDGE OF ORGANIC CHIRAL MOLECULES, PROPYLENE-OXIDE AND TRANS-1,2-DIMETHYLCYCLOPROPANE

The results of ab initio calculations with extended basis sets and ful l intrachannel coupling of core excited/ionized states of the chiral m olecules trans-1,2-dimethylcyclopropane and propylene oxide are presen ted, The calculations are performed in the static-exchange approximati on including electronic relaxation of the ion target state. Both oscil lator strengths and rotatory strengths for X-ray absorption at the C-1 s edge are obtained in an energy range covering discrete and continuum spectra up to 20 eV above the ionization threshold, The results show the importance of including the electronic relaxation in a description of the final states for the calculation of both excitation energies a nd the ordinary and rotatory intensities for the absorption of circula rly polarized X-rays. (C) 1997 Published by Elsevier Science B.V.