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Título

Vibrational predissociation of NeBr2 (X, v = 1) using an ab initio potential energy surface

AutorProsmiti, Rita ; Cunha, Carlos; Buchachenko, Alexei A.; Delgado Barrio, Gerardo ; Villarreal, Pablo
Palabras clavePredissociation
Neon compounds
Potential energy surfaces
Ab initio calculations
Fecha de publicación8-dic-2002
EditorAmerican Institute of Physics
CitaciónJournal of Chemical Physics 117(22): 10019 (2002)
ResumenQuantum mechanical calculations on the vibrational predissociation dynamics of NeBr2 are performed using an ab initio (coupled cluster using single and double excitations with a noniterative perturbation treatment of triple excitations) potential energy surface. Energy positions, lifetimes, and final rotational state distributions are determined for vibrational predissociation from the two lowest linear (n = 0) and T-shaped (n = 1) van der Waals levels of NeBr2 (X, v = 1). Comparison with the experimental assumption as regards the energy transfer to rotation provides information about the type of isomer involved in the experimental vibrational predissociation process, suggesting that it was the linear one.
Descripción7 pages, 3 figures, 2 tables.-- PACS: 33.80.Gj; 33.15.Mt
Versión del editorhttp://dx.doi.org/10.1063/1.1519001
URIhttp://hdl.handle.net/10261/21784
DOI10.1063/1.1519001
ISSN0021-9606
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