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Beyond the time-dependent Hartree grid approximation for curve-crossing problems

AuthorsCampos-Martínez, José ; Waldeck, Janet, R.; Coalson, R.D.
Issue Date1992
PublisherAmerican Institute of Physics
CitationJournal of Chemical Physics 96: 3613- 3623 (1992)
AbstractA new >configuration-interaction> method is presented which extends the single-surface time-dependent Hartree grid (TDHG) approximation into a formally exact algorithm for obtaining multidimensional quantum wave-packet dynamics on nonradiatively coupled electronic potential surfaces. As a numerical example, photofragmentation cross sections are computed for a two-degree-of-freedom model of direct dissociation. For systems prepared in vibrationally excited states of the ground electronic potential the TDHG approximation fails due to >direct correlation> effects, while our method provides accurate results. © 1992 American Institute of Physics.
Identifiersdoi: 10.1063/1.461914
issn: 0021-9606
Appears in Collections:(CFMAC-IFF) Artículos
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