Electronic decay of molecular clusters: non-stationary states computed by standard quantum chemistry methods

Citation
R. Santra et al., Electronic decay of molecular clusters: non-stationary states computed by standard quantum chemistry methods, CHEM P LETT, 303(3-4), 1999, pp. 413-419
Citations number
32
Language
INGLESE
art.tipo
Article
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
CHEMICAL PHYSICS LETTERS
ISSN journal
0009-2614 → ACNP
Volume
303
Issue
3-4
Year of publication
1999
Pages
413 - 419
Database
ISI
SICI code
0009-2614(19990409)303:3-4<413:EDOMCN>2.0.ZU;2-G
Abstract
Cationic inner valence states of molecular clusters have recently been show n to decay via a novel intermolecular mechanism. To compute the lifetimes a nd energies of the non-stationary states, we advocate the strategy to use s tandard quantum chemistry procedures augmented by complex absorbing potenti als. A new and efficient complex absorbing potential has been implemented t o take the non-compact geometry of a molecular cluster into account. Numeri cal results obtained for(HF)(2)(+) are presented. (C) 1999 Elsevier Science B.V. All rights reserved.