A NEW DIABATIC REPRESENTATION OF THE COUPLED POTENTIAL-ENERGY SURFACES FOR NA(3P P-2)+H2-]NA(3S S-2)+H2 OR NAH+H

被引：77
|
作者：
HALVICK, P
TRUHLAR, DG
机构：
[1] UNIV MINNESOTA,DEPT CHEM,MINNEAPOLIS,MN 55455
[2] UNIV MINNESOTA,INST SUPERCOMP,MINNEAPOLIS,MN 55455
来源：
JOURNAL OF CHEMICAL PHYSICS | 1992年 / 96卷 / 04期
关键词：
D O I：
10.1063/1.461986
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 diabatic representation of the coupled potential energy surfaces for Na(3p 2P) + H2 --> Na(3s 2S) + H2 or NaH + H. The new representation is designed to yield, upon diagonalization, realistic values for the two lowest energy 2A' adiabatic states at both asymptotes of the chemical reaction as well as near the conical intersection in the three-body interaction region. It is economical to evaluate and portable. It is suitable for dynamics calculations on both the quenching process and the electronically nonadiabatic chemical reaction.
引用
收藏
页码：2895 / 2909
页数：15
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