Article (Scientific journals)
Intramolecular dynamics by photoelectron spectroscopy. III.Predissociation of the B 2B2 state of H2O+ and D2O+ by a semiclassical approach
Dehareng, Dominique
1986In Chemical Physics, 110, p. 375-389
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Keywords :
conical intersection; isotope effect; semiclassical wave packet dynamics
Abstract :
[en] The initial wave packets and H2O+ and D2O+ in their B 2B2 /2A' states are expanded in the frozen gaussian basis set proposed by Heller. The gaussian functions are propagated on the adiabatic and diabatic potential energy surfaces resulting from the conical intersection with the A 2A1/2A' states. Autocorrelation functions are calculated separately for the adiabatic and the diabatic motions of the nuclei. These autocorrelation functions are compared with their experimental counterparts. The agreement is qualitatively good and the isotope effects are well accounted for.
Disciplines :
Chemistry
Author, co-author :
Dehareng, Dominique ;  Université de Liège - ULiège > Centre d'ingénierie des protéines
Language :
English
Title :
Intramolecular dynamics by photoelectron spectroscopy. III.Predissociation of the B 2B2 state of H2O+ and D2O+ by a semiclassical approach
Publication date :
1986
Journal title :
Chemical Physics
ISSN :
0301-0104
Publisher :
Elsevier Science, Amsterdam, Netherlands
Volume :
110
Pages :
375-389
Peer reviewed :
Peer Reviewed verified by ORBi
Funders :
FRFC - Fonds de la Recherche Fondamentale Collective [BE]
BELSPO - SPP Politique scientifique - Service Public Fédéral de Programmation Politique scientifique
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