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Nonradiative lifetimes for LiH in the a state using adiabatic and diabatic schemes

AuthorsGadéa, F.X.; Berriche, H.; Roncero, Octavio ; Villarreal, Pablo ; Delgado Barrio, Gerardo
Issue Date1997
PublisherAmerican Institute of Physics
CitationJournal of Chemical Physics 107: 10515- 10522 (1997)
AbstractAccurate positions and nonradiative lifetimes of states belonging to the adiabatic A state of LiH are estimated. The results coming from a Golden Rule treatment in the adiabatic scheme present excellent agreement with those obtained through a diabatic close coupling calculation. That confirms the accuracy reached in both approaches and also in the treatment of the diabatic-adiabatic transformation. It involves, in particular, an effective phase control that is needed to properly estimate nonadiabatic couplings. Also, a powerful numerical procedure to obtain energy profiles in the diabatic close coupling frame is described and applied in this work. © 1997 American Institute of Physics.
Identifiersdoi: 10.1063/1.474215
issn: 0021-9606
Appears in Collections:(CFMAC-IFF) Artículos
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