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Application of a time-dependent Hartree approach on several surfaces to the vibrational predissociation of Ne2I2

AuthorsCarmona-Novillo, Estela ; Campos-Martínez, José ; Hernández, Marta I. ; Roncero, Octavio ; Villarreal, Pablo ; Delgado Barrio, Gerardo
Issue Date2000
PublisherTaylor & Francis
CitationMolecular Physics 98: 1783- 1791 (2000)
AbstractIn this work we explore the application of a time-dependent Hartree (TDH) scheme to study the vibrational predissociation of Ne2I2 van der Waals clusters. The present approach is based on equations of motion extracted from the usual variational principle where the Hamiltonian has been previously represented in a set of diatomic vibrational states. The procedure leads to a set of coupled equations for the different modes on each diabatic state with, however, explicit separation between those modes. The application on a problem that inherently requires long-time propagation is shown to be successful. Calculated lifetimes compare well with previous calculations as well as with available experimental data. A more detailed mechanism, as the breath of the angular mode on the different vibrational channels, is better described.
Identifiersdoi: 10.1080/00268970050177675
issn: 0026-8976
Appears in Collections:(CFMAC-IFF) Artículos
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