Please use this identifier to cite or link to this item: http://repositorio.unicamp.br/jspui/handle/REPOSIP/55160
Type: Artigo de periódico
Title: Attack and recoil angle dependence of the Li+HF -> LiF+Hreaction at J=0
Author: de Miranda, MP
Crocchianti, S
Lagana, A
Abstract: This article presents a quantum theoretical study of the attack-angle dependence and the recoil-angle selectivity in the title reaction. Two complementary approaches were used: the preferred attack angle method and the examination of spatial distributions of molecular axes associated with either minimal- or maximal-probability reactions. These approaches were extended so that recoil angles could be included in the stereodynamical analysis. Our results were compared to those obtained by Alvarino et al. with the stereodirected representation (J. Phys. Chem. A 1998, 102, 9638). This allowed for an assessment of the advantages and disavantages of each method. The reaction was confirmed to be highly dependent on the attack angle and highly selective with regard to the recoil angle. The attack angle dependence is itself highly dependent on the total energy and on the product vibrational state, but the recoil angle selectivity is not.
Country: EUA
Editor: Amer Chemical Soc
Rights: fechado
Identifier DOI: 10.1021/jp9928311
Date Issue: 1999
Appears in Collections:Unicamp - Artigos e Outros Documentos

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