Quantum dynamical study of the O(1D)+HCl reaction employing three electronic state potential energy surfaces.
Quantum dynamical calculations are reported for the title reaction, for both product arrangement channels and using potential energy surfaces corresponding to the three electronic states, 1 1A', 2 1A', and 1 1A", which correlate with both reactants and products. The calculations have been performed for J=0 using the time-dependent real wavepacket approach by Gray and Balint-Kurti [J. Chem. Phys. 108, 950 (1998)]. Reaction probabilities for both product arrangement channels on all three potential energy surfaces are presented for total energies between 0.1 and 1.1 eV. Product vibrational state distributions at two total energies, 0.522 and 0.722 eV, are also presented for both channels and all three electronic states. Product rotational quantum state distributions are presented for both product arrangement channels and all three electronic states for the first six product vibrational states.
Yang
Huan
H
State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, People's Republic of China.
Han
Ke-Li
KL
Nanbu
Shinkoh
S
Nakamura
Hiroki
H
Balint-Kurti
Gabriel G
GG
Zhang
Hong
H
Smith
Sean C
SC
Hankel
Marlies
M