Quasiclassical trajectory study of the effect of rotation on reactivity for the reactions D+H-2, H+HD and H+D-2 on the LSTH and DMBE potential energy surfaces

被引：12

作者：

HochmanKowal, S ^{[1
]}

Persky, A ^{[1
]}

机构：

[1] BAR ILAN UNIV,DEPT CHEM,IL-52900 RAMAT GAN,ISRAEL

来源：

CHEMICAL PHYSICS | 1997年 / 222卷 / 01期

关键词：

D O I：

10.1016/S0301-0104(97)00180-8

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 influence of rotation on reactivity for the isotopomeric reactions D + H-2 (v = 0, j = 0-6), H + HD (v = 0, j = 0-6) and H + D-2 (v = 0, j = 0-6) on the LSTH and DMBE potential energy surfaces has been investigated by quasiclassical trajectory calculations. The results are discussed in terms of the differences in the orienting character of the potential energy surfaces and the differences in the moments of inertia of the reacting molecules. The most distinct differences between the two potential energy surfaces are observed for the H + HD and H + D-2 reactions at low collision energies. The feasibility of carrying out experimental studies based on these differences in order to discern between the two surfaces is discussed. (C) 1997 Elsevier Science B.V.

引用

页码：29 / 41

页数：13

共 21 条

[1] Reaction cross section and rate constant calculations for the D+H-2(v=0,1)->HD+H reaction on three ab initio potential energy surfaces. A quasiclassical trajectory study [J].