Full-dimensional quantum dynamics calculation for D2+CN reaction

被引：32

作者：

Zhu, W ^{[1
]}

Zhang, JZH

Zhang, DH

机构：

[1] NYU, Dept Chem, New York, NY 10003 USA

[2] Natl Univ Singapore, Dept Computat Sci, Singapore 119260, Singapore

来源：

CHEMICAL PHYSICS LETTERS | 1998年 / 292卷 / 1-2期

关键词：

D O I：

10.1016/S0009-2614(98)00636-8

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：

In this communication, accurate quantum dynamics calculation for the benchmark tetraatomic reaction of D-2 + CN on an ab initio potential energy surface is reported, and the result of the calculation is analyzed and compared to experiments. The present first principle quantum dynamics study provides fundamental insight to chemical reactions at unprecedented levels of accuracy and detail. (C) 1998 Elsevier Science B.V. All rights reserved.

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页码：46 / 50

页数：5

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