The largest angle generalization of the rotating bond order potential:: Three different atom reactions

被引：52

作者：

Laganà, A

de Aspuru, GO

Garcia, E

机构：

[1] Univ Perugia, Dipartimento Chim, I-06100 Perugia, Italy

[2] Univ Basque Country, Dept Quim Fis, Vitoria, Spain

来源：

JOURNAL OF CHEMICAL PHYSICS | 1998年 / 108卷 / 10期

关键词：

D O I：

10.1063/1.475836

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The LAGROBO functional representation of the atom-diatom interaction has been extended to the case of three different atom reactive systems having mio open product channels and an atom in an electronically excited state, The analytic formulation of the LAGROBO model is given and its application to the construction of the potential energy surface of the Li+FH and O(D-1)+HCl reactions are discussed, Reactive properties calculated on these surfaces using quasiclassical methods are compared with experimental findings. (C) 1998 American Institute of Physics. [S0021-9606(98)00710-7].

引用

收藏

页码：3886 / 3896

页数：11

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