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ID 24935
file
creator
Matsui, Takayuki
Kawano, Aiko
Tabayashi, Kiyohiko
subject
chemical reaction following core-excitation
soft X-ray
density functional theory
core-hole excited state dynamics
site-specific chemical reaction
molecular size effect
NDC
Chemistry
abstract
Systematics of the gradient on the resonant core-hole state in the Franck-Condon region were investigated theoretically. The steepest gradient for a target bond in the resonant core-excited states becomes more negative with increasing sum of atomic numbers of the atom in the bonded pair and increasing bond order for the associated chemical bond. Gradients for molecules that include conjugated double bonds such as butadiene and hexatriene were also examined at the lowest core-hole state. The gradients for the double bond become negative while that those for the single bond become positive with few exceptions, suggesting that a fragment from a target molecule gains its initial momentum at the multiple bond.
journal title
Journal of Molecular Structure : Theochem
volume
Volume 808
issue
Issue 1-3
start page
35
end page
40
date of issued
2007-04-30
publisher
Elsevier B.V.
issn
0166-1280
ncid
publisher doi
language
eng
nii type
Journal Article
HU type
Journal Articles
DCMI type
text
format
application/pdf
text version
author
rights
Copyright (c) 2007 Elsevier B.V.
relation is version of URL
http://dx.doi.org/10.1016/j.theochem.2006.12.036
department
Graduate School of Science