Reaction of O(D-1)+H-2->HO+H. A three-dimensional quantum dynamics study

被引:91
作者
Peng, T [1 ]
Zhang, DH [1 ]
Zhang, JZH [1 ]
Schinke, R [1 ]
机构
[1] MAX PLANCK INST STROMUNGSFORSCH,W-3400 GOTTINGEN,GERMANY
关键词
D O I
10.1016/0009-2614(95)01285-0
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
A time-dependent quantum dynamics calculation is reported for the O(D-1)+H-2 reaction in three dimensions. Total (final state summed) reaction probabilities, cross sections and rate constants for the title reaction are presented in this study using the potential energy surface of Schinke and Lester (SL1). Despite the presence of the deep well corresponding to the stable species of OH,, no long-lived resonances are found in quantum dynamics calculations. The present quantum study also shows that the insertion mechanism plays a major role in this reaction, The calculated cross sections are in generally good agreement with an earlier classical trajectory calculation of Schinke and Lester.
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页码:37 / 42
页数:6
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