State-to-State integral cross section for the H+H2O-->H2+OH abstraction reaction.
The initial state selected time-dependent wave-packet method was extended to calculate the state-to-state integral cross section for the title reaction with H2O in the ground rovibrational state on the potential energy surface of Yang, Zhang, Collins, and Lee. One OH bond length was fixed in the study, which is justifiable for the abstraction reaction, but the remaining 5 degrees of freedom were treated exactly. It was found that the H2 molecule is produced vibrationally cold for collision energy up to 1.6 eV. The OH rotation takes away about 4% of total available energy in the products, while the fraction of energy going to H2 rotation increases with collision energy to about 20% at 1.6 eV.
Zhang
Dong H
DH
Department of Computational Science, The National University of Singapore, Singapore, 119260. zhangdh@cz3.nus.edu.sg
Xie
Daiqian
D
Yang
Minghui
M
Lee
Soo-Y
SY