摘要The reaction O(3P)+HCl (v=2; j= 1,6,9) → OH+Cl is theoretically studied with a quasi-classical trajectory method (QCT) on the benchmark potential energy surface of the ground 3A'' state [J. Chem. Phys. 119(2003)9550]. The QCT-calculated state-resolved rotational distributions are in good agreement with the experimental results. The rotational polarization of the product OH molecule becomes weaker as the initial HCl rotation is excited. The calculated results can be explained from the large mass factor cos2 β of the title reaction, the van der Waals well in the potential energy surface and the secondary encounters in the exit channel.
Abstract：The reaction O(3P)+HCl (v=2; j= 1,6,9) → OH+Cl is theoretically studied with a quasi-classical trajectory method (QCT) on the benchmark potential energy surface of the ground 3A'' state [J. Chem. Phys. 119(2003)9550]. The QCT-calculated state-resolved rotational distributions are in good agreement with the experimental results. The rotational polarization of the product OH molecule becomes weaker as the initial HCl rotation is excited. The calculated results can be explained from the large mass factor cos2 β of the title reaction, the van der Waals well in the potential energy surface and the secondary encounters in the exit channel.
(Molecule transport characteristics; molecular dynamics; electronic structure of polymers)
引用本文:
ZHU Tong;HU Guo-Dong;ZHANG Qing-Gang. Quasi-classical Trajectory Study of Reaction O (3P)+HCl (v =2; j=1,6,9) →OH+Cl[J]. 中国物理快报, 2010, 27(3): 33102-033102.
ZHU Tong, HU Guo-Dong, ZHANG Qing-Gang. Quasi-classical Trajectory Study of Reaction O (3P)+HCl (v =2; j=1,6,9) →OH+Cl. Chin. Phys. Lett., 2010, 27(3): 33102-033102.
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