标题:Quantum transition state theory for the full three-dimensional H+H 2 reaction
作者:Zheng, Yujun
作者机构:[Zheng, Yujun ] Chemical Physics Department, Weizmann Institute of Science, Rehovot 76100, Israel;[Zheng, Yujun ] School of Physics and Microelectroni 更多
通讯作者:Zheng, Y.
来源:Journal of Chemical Physics
出版年:2005
卷:122
期:9
DOI:10.1063/1.1858432
摘要:A recently developed quantum transition state theory (QTST) [E. Pollak and J. L. Liao, J. Chem. Phys. 108, 2733 (1998)] for calculating thermal rate constants of chemical reactions is applied to the full three-dimensional hydrogen exchange reaction. Results are compared with other numerical results, for temperatures ranging from T=300 K to T=1500 K. The QTST rate is almost exact at high temperature and is 20% greater than the exact rate at T=300 K, where there is extensive tunneling.
收录类别:EI
资源类型:期刊论文
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