VARIATIONAL TRANSITION-STATE RATE CONSTANTS FOR THE REACTION O(P-3)+O-3((1)A(1))-]2O(2)(X(3)SIGMA(-)(G))

被引：30

作者：

BALAKRISHNAN, N

BILLING, GD

机构：

[1] Chemistry Laboratory III, H.C. Ørsted Institute, University of Copenhagen

来源：

CHEMICAL PHYSICS LETTERS | 1995年 / 242卷 / 1-2期

关键词：

D O I：

10.1016/0009-2614(95)00698-4

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：

Rate constants for the reaction O(P-3) + O-3((1)A(1)) --> 2O(2)(X(3) Sigma(g)(-)) are reported using variational transition state theory. A semi-empirical potential energy surface based on a double many-body expansion method due to Varandas and Pais is used to obtain transition state information. The computed rate constants are found to be in good to satisfactory agreement with available theoretical and experimental results. Preliminary studies of the reverse reaction, with one O-2 molecule in upsilon = 0 and the other in 27 less than or equal to upsilon less than or equal to 30 using a semiclassical wavepacket method reported recently show no reactivity on the potential energy surface used, contrary to some indirect evidence of reaction observed in recent experiments.

引用

页码：68 / 74

页数：7

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