QUANTUM-CLASSICAL REACTION-PATH SURFACE MODEL FOR CHEMICAL-REACTIONS .3. THE REACTION H2+OH-]H2O+H

被引：37

作者：

BILLING, GD

机构：

来源：

CHEMICAL PHYSICS | 1990年 / 146卷 / 1-2期

关键词：

D O I：

10.1016/0301-0104(90)90006-U

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 have applied the 3D reaction path model to the H2+OH→H2O+H reaction. The reaction path is projected out from an analytical fit to ab initio data and state resolved reaction cross sections and total rates are calculated. In the appendix we derive the Hamiltonian for the reaction surface approach to reaction dynamics. © 1990.

引用

收藏

页码：63 / 77

页数：15

相关论文

共 14 条

[1] QUANTUM-CLASSICAL REACTION-PATH MODEL FOR CHEMICAL-REACTIONS .1. THEORY AND COLLINEAR ATOM-DIATOM CASE [J].

BILLING, GD .

CHEMICAL PHYSICS, 1984, 89 (02) :199-218

[2] QUANTUM-CLASSICAL REACTION-PATH MODEL FOR CHEMICAL-REACTIONS .2. 3D APPLICATIONS [J].

BILLING, GD .

CHEMICAL PHYSICS, 1989, 135 (03) :423-436

[3]

BILLING GD, IN PRESS COMP PHYS C

[4] POLYATOMIC CANONICAL VARIATIONAL THEORY FOR CHEMICAL-REACTION RATES - SEPARABLE-MODE FORMALISM WITH APPLICATION TO OH+H2-]H2O+H [J].

ISAACSON, AD ;

TRUHLAR, DG .

JOURNAL OF CHEMICAL PHYSICS, 1982, 76 (03) :1380-1391

[5]

KRAKA E, 1989, ADV MOL ELECTRONIC S

[6]

MANZ J, 1989, MOL PHYSICS CHEM BIO, V3, P365

[7] REACTION-PATH DYNAMICS FOR POLYATOMIC SYSTEMS [J].

MILLER, WH .

JOURNAL OF PHYSICAL CHEMISTRY, 1983, 87 (20) :3811-3819

[8] ON EVALUATING THE REACTION-PATH HAMILTONIAN [J].

PAGE, M ;

MCIVER, JW .

JOURNAL OF CHEMICAL PHYSICS, 1988, 88 (02) :922-935

[9] SIMPLE SADDLE POINTS OF A POTENTIAL SURFACE, CONSERVATION OF NUCLEAR SYMMETRY ALONG PATHS OF STEEPEST DESCENT, AND SYMMETRY OF TRANSITION-STATES [J].

PECHUKAS, P .

JOURNAL OF CHEMICAL PHYSICS, 1976, 64 (04) :1516-1521

[10] A MOLECULAR-DYNAMICS STUDY OF THE REACTION H2+OH-]H2O+H [J].

RASHED, O ;

BROWN, NJ .

JOURNAL OF CHEMICAL PHYSICS, 1985, 82 (12) :5506-5518