AN ANALYTICAL REPRESENTATION OF THE LOWEST POTENTIAL-ENERGY SURFACE FOR THE REACTION O(3P)+HCL(X1-SIGMA+)-]OH(X2-PI)+CL(2P)

被引：78
|
作者：
KOIZUMI, H
SCHATZ, GC
GORDON, MS
机构：
[1] ARGONNE NATL LAB,THEORET CHEM GRP,ARGONNE,IL 60439
[2] N DAKOTA STATE UNIV,DEPT CHEM,FARGO,ND 58105
来源：
JOURNAL OF CHEMICAL PHYSICS | 1991年 / 95卷 / 09期
关键词：
D O I：
10.1063/1.461562
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：
We present a new analytical representation of the lowest 3A" energy surface for the reaction O(3P) + HCl(X 1-SIGMA+) --> OH(X 2-PI) + Cl(2P). This surface is derived by fitting ab initio calculations, and adjustments are made to the barrier height so that rate constants derived from accurate quantum scattering calculations match the room temperature thermal rate constants. Contributions to thermal and state resolved rate constants arising from reaction on the lowest 3A' surface are also considered. Comparisons of thermal and state resolved rate constants with experiment are good except at high temperature where the 3A' contributions are significant.
引用
收藏
页码：6421 / 6428
页数：8
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