标题：Quantum transition state theory for the full three-dimensional H+H 2 reaction
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
来源：Journal of Chemical Physics
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.