Quantum mechanical rate constants for O+OH⇆H+O2 for total angular momentum J>0

被引：34

作者：

Skinner, DE

Germann, TC

Miller, WH ^{[1
]}

机构：

[1] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA

[2] Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA 94720 USA

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 1998年 / 102卷 / 21期

关键词：

D O I：

10.1021/jp980872b

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：

Thermal rate constants have been calculated for the titled reaction for total angular momentum J > 0 using the quantum flux correlation function methodology of Thompson and Miller [Thompson, W. H.; Miller, W. H. J. Chem. Phys. 1995, 102, 7409]. This generalizes earlier work by two of us [Germann,T. C.; Miller, W. H. J. Phys. Chem. A 1997, 101, 6358] for J = 0. A helicity conserving approximation (HCA) is used for the present J > 0 calculations, and it and other approximations for treating J > 0 are discussed and compared. The results show that for this reaction the much simpler J-shifting approximation (JSA) is reasonably accurate (to 10-20% in the rate constants), provided the appropriate choice is made for the reference geometry in this approach.

引用

页码：3828 / 3834

页数：7

共 58 条

[1] HIGHLY EXCITED VIBRATIONAL LEVELS OF FLOPPY TRIATOMIC-MOLECULES - A DISCRETE VARIABLE REPRESENTATION - DISTRIBUTED GAUSSIAN-BASIS APPROACH [J].