A MODEL ANALYTIC POTENTIAL-ENERGY FUNCTION FOR FORMYL RADICAL DECOMPOSITION

被引：15

作者：

CHO, SW ^{[1
]}

HASE, WL ^{[1
]}

SWAMY, KN ^{[1
]}

机构：

[1] IBM CORP,KINGSTON,NY 12401

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1990年 / 94卷 / 19期

关键词：

D O I：

10.1021/j100382a012

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：

An analytic function for the ground-electronic-state HCO → H + CO potential energy surface is presented. Both experimental and ab initio data are used to derive parameters for the potential energy surface. Bound-state eigenvalues are obtained, and the results show good agreement with reported experimental and theoretical values. The analytic function is quite flexible and can be easily adjusted to determine how specific potential energy surface properties affect state-specific unimolecular decomposition. © 1990 American Chemical Society.

引用

页码：7371 / 7377

页数：7

共 78 条

[1]

Abramowitz M., 1965, HDB MATH FUNCTIONS

[2] ELECTRONIC-STRUCTURE OF THE FORMYL RADICAL HCO [J].