Systematics of the gradient on the resonant core-hole state

Journal of Molecular Structure : Theochem Volume 808 Issue 1-3 Page 35-40 published_at 2007-04-30
アクセス数 : 899
ダウンロード数 : 195

今月のアクセス数 : 1
今月のダウンロード数 : 0
File
JMolStrTheochem_i808_35.pdf 171 KB 種類 : fulltext
Title ( eng )
Systematics of the gradient on the resonant core-hole state
Creator
Matsui Takayuki
Kawano Aiko
Tabayashi Kiyohiko
Source Title
Journal of Molecular Structure : Theochem
Volume 808
Issue 1-3
Start Page 35
End Page 40
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.
Keywords
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 [ 430 ]
Language
eng
Resource Type journal article
Publisher
Elsevier B.V.
Date of Issued 2007-04-30
Rights
Copyright (c) 2007 Elsevier B.V.
Publish Type Author’s Original
Access Rights open access
Source Identifier
[NCID] AA1062666X
[ISSN] 0166-1280
[DOI] 10.1016/j.theochem.2006.12.036
[DOI] http://dx.doi.org/10.1016/j.theochem.2006.12.036 isVersionOf