Quantum transition state theory for the full three-dimensional H+H2 reaction.
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.
Zheng
Yujun
Y
Chemical Physics Department, Weizmann Institute of Science, Rehovot 76100, Israel.