Effect of pendular orientation on the reactivity of H+DCl: a quasiclassical trajectory study

被引：25

作者：

Aoiz, FJ ^{[1
]}

Friedrich, B

Herrero, VJ

Rabanos, VS

Verdasco, JE

机构：

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

[2] CSIC, Inst Estructura Mat, E-28006 Madrid, Spain

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

[4] Harvard Univ, Dept Chem & Chem Biol, Cambridge, MA 02138 USA

来源：

CHEMICAL PHYSICS LETTERS | 1998年 / 289卷 / 1-2期

关键词：

D O I：

10.1016/S0009-2614(98)00388-1

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 stereodynamics of the reaction of H + DCl yielding an exchange (D + HCl) and an abstraction (HD + Cl) channel has been investigated by the quasiclassical trajectory method using the most accurate potential energy surface available. The calculations were carried out for conditions that appear experimentally feasible; the corresponding calculated integral and differential cross sections differ significantly for different orientations of the external electric field with respect to the collision velocity vector. The results reveal that the exchange channel is brought about by two collisional mechanisms, distinguished by the direction along which the H atom approaches the DCl molecule. Such insight can only be gained from the study of collisions of oriented reactant molecules. (C) 1998 Elsevier Science B.V. All rights reserved.

引用

页码：132 / 140

页数：9

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