A unified quantal and classical description of the stereodynamics of elementary chemical reactions:: State-resolved k-k'-j' vector correlation for the H+D2(v=0, j=0) reaction

被引：107

作者：

de Miranda, MP

Aoiz, FJ ^{[1
]}

Bañares, L

Rábanos, VS

机构：

[1] Univ Complutense, Fac Quim, Dept Quim Fis, E-28040 Madrid, Spain

[2] Univ Estadual Campinas, Dept Fisicoquim, Inst Quim, BR-13083970 Campinas, SP, Brazil

[3] Univ Politecn Madrid, Escuela Tecn Super Ingn Montes, Dept Quim Gen & Bioquim, E-28040 Madrid, Spain

来源：

JOURNAL OF CHEMICAL PHYSICS | 1999年 / 111卷 / 12期

关键词：

D O I：

10.1063/1.479797

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：

We present a detailed and quantitative comparison of the quantum mechanical (QM) and quasiclassical (QCT) descriptions of the stereodynamics of elementary chemical reactions. Analogous formulations of the QM and QCT k-k(')-j(') vector correlation in atom-diatom reactions have been derived and shown to be equivalent in the correspondence principle limit. The comparison between the results obtained from the application of the QM and QCT methodologies to the H + D-2(upsilon = 0, j = 0)--> HD(upsilon('),j(')) + D reaction at a collision energy of 1.29 eV renders an almost quantitative agreement. (C) 1999 American Institute of Physics. [S0021-9606(99)00435-3].

引用

页码：5368 / 5383

页数：16

共 52 条

[1] Stereodynamics of the reaction O(D-1(2))+H-2(upsilon=0)->OH(X-2 Pi(i);upsilon'=0,N',f)+H: State-resolved linear and rotational angular momentum distributions [J].