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
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Title ( eng ) |
Systematics of the gradient on the resonant core-hole state
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Creator |
Matsui Takayuki
Kawano Aiko
Tabayashi Kiyohiko
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Source Title |
Journal of Molecular Structure : Theochem
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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.
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Keywords |
chemical reaction following core-excitation
soft X-ray
density functional theory
core-hole excited state dynamics
site-specific chemical reaction
molecular size effect
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NDC |
Chemistry [ 430 ]
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Language |
eng
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Resource Type | journal article |
Publisher |
Elsevier B.V.
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Date of Issued | 2007-04-30 |
Rights |
Copyright (c) 2007 Elsevier B.V.
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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
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