A THEORETICAL-STUDY OF THE SPECTROSCOPY AND DISSOCIATION DYNAMICS OF HBRCO

被引：4

作者：

ZHAO, Y ^{[1
]}

FRANCISCO, JS ^{[1
]}

机构：

[1] WAYNE STATE UNIV, DEPT CHEM, DETROIT, MI 48202 USA

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1992年 / 96卷 / 19期

关键词：

D O I：

10.1021/j100198a025

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：

Reaction pathways for the dissociation of HBrCO on the ground state potential energy surface have been studied using ab initio methods. Heats of reactions and barrier heights have been computed by using Moller-Plesset perturbation theory. The most favorable dissociation path is predicted to be the molecular elimination of HBr to yield CO. In addition, frequencies for the fundamental vibrational bands of HBrCO have been calculated and comparisons made with newly reported experimental results.

引用

页码：7624 / 7627

页数：4

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