Coriolis coupling effects in O(+)(4S) + H2(X1Σg(+)) → OH (+)(X3Σ(–)) + H(2S) reaction and its isotopic variants: exact time-dependent quantum scattering study.
The time-dependent wave packet quantum method taking into account the Coriolis coupling (CC) has been employed to investigate the dynamics of O(+) + H(2)/D(2)/HD (v(i) = 0, j(i) = 0) reactions based on an accurate potential energy surface [       Martínez       et al.  J. Chem. Phys.     2004  ,   120  ,   4705  ]. Through the comparison between the results with and without CC, the pronounced CC effects have been revealed in the title reactions. Moreover, the calculated results with the CC method can well reproduce the data of close-coupling hyperspherical (CCH) exact quantum method. The calculations demonstrate that the CC effects play an important role in the O(+) + H(2) system.
State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Science, Dalian 116023, China.
Wenwu
W
Xu
Wenliang
W
Li
Shuangjiang
S
Lv
Hongsheng
H
Zhai
Zhixin
Z
Duan
Peiyu
P
Zhang