Reference : Intramolecular dynamics by photoelectron spectroscopy. III.Predissociation of the B 2...
Scientific journals : Article
Physical, chemical, mathematical & earth Sciences : Chemistry
Intramolecular dynamics by photoelectron spectroscopy. III.Predissociation of the B 2B2 state of H2O+ and D2O+ by a semiclassical approach
Dehareng, Dominique mailto [Université de Liège - ULiège > > Centre d'ingénierie des protéines >]
Chemical Physics
Elsevier Science
Yes (verified by ORBi)
The Netherlands
[en] conical intersection ; isotope effect ; semiclassical wave packet dynamics
[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.
Fonds de la Recherche Fondamentale Collective d’Initiative des Chercheurs - FRFC ; Politique Scientifique Fédérale (Belgique) = Belgian Federal Science Policy
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