Theoretical studies on the molecular dependence of bond dissociation after core excitations II: CH(3)CO(CH(20)(n)CN, n = 0-3.
Approximate theoretical normal and resonant Auger spectra for a series of methylcyano ketones were calculated. Compared with our previous procedure, a set of initial molecular orbitals (MOs) for Auger decay probability calculations of the normal Auger process was modified by changing from a set of ground state MOs to a set of core-holed MOs. For the resonant Auger process, a set of MOs was also modified in the same manner. Furthermore, the bond dissociation factor, which we introduced in the previous article, was also calculated to estimate the bond strength after Auger decay. The site-selectivity for a series of methylcyano ketones was qualitatively explained, but a significant state-specificity was not observed. Molecular size dependence after Auger decay was also discussed.
Takahashi
Osamu
O
Department of Chemistry, Graduate School of Science, Hiroshima University, 1-3-1, Kagamiyama, Higashi-Hiroshima 739-8526, Japan.
Joyabu
Masanori
M
Mitani
Masaki
M
Saito
Ko
K
Iwata
Suehiro
S