THEORETICAL-STUDY ON VIBRATIONAL STATE-SELECTED RATE CONSTANTS OF THE REACTION C2H2++H-2 -] C2H3++H

被引：0

作者：

YU, H ^{[1
]}

LIU, RZ ^{[1
]}

LI, ZH ^{[1
]}

MA, SY ^{[1
]}

机构：

[1] BEIJING NORMAL UNIV,DEPT CHEM,BEIJING 100875,PEOPLES R CHINA

来源：

CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE | 1995年 / 16卷 / 03期

关键词：

AB INITIO CALCULATION; VARIATIONAL TRANSITION STATE; MOLECULAR REACTION DYNAMICS; VIBRATIONAL STATE SELECTED RATE CONSTANT;

D O I：

暂无

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The reaction path of the reaction C2H2+ + H-2 --> C2H3+ + H has been traced by Fukui's theory of intrinsic reaction coordinate by using an ab initio MO method with the gradient technique. Furthermore, the dynamical properties along the reaction path and CVT rate constants with correction of tunneling effect and effect of curvature have been investigated by reaction path Hamiltonian theory and variational transition state theory. On this basis, the enhancement of rate constant by vibrational excitation of C-C stretching mode has been calculated. The calculated vibrational enhancement is of the same order of magnitude with the experimentally estimated value.

引用

页码：444 / 448

页数：5