Premium
Theoretical studies on the molecular dependence of bond dissociation after core excitations II: CH 3 CO(CH 2 ) n CN, n = 0–3
Author(s) -
Takahashi Osamu,
Joyabu Masanori,
Mitani Masaki,
Saito Ko,
Iwata Suehiro
Publication year - 2003
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.10284
Subject(s) - auger , chemistry , dissociation (chemistry) , atomic physics , molecule , molecular orbital , atomic orbital , basis set , auger electron spectroscopy , computational chemistry , physics , density functional theory , nuclear physics , electron , organic chemistry
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. © 2003 Wiley Periodicals, Inc. J Comput Chem 24: 1329–1335, 2003