| ATOMIC AND MOLECULAR PHYSICS |
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Quasi-classical Trajectory Study of Reaction O (3P)+HCl (v =2; j=1,6,9) →OH+Cl |
ZHU Tong, HU Guo-Dong, ZHANG Qing-Gang
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| College of Physics and Electronics, Shandong Normal University, Jinan 250014 |
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| Cite this article: |
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ZHU Tong, HU Guo-Dong, ZHANG Qing-Gang 2010 Chin. Phys. Lett. 27 033102 |
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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.
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| Keywords:
31.15.Ap
31.15.At
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Received: 01 December 2009
Published: 09 March 2010
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| PACS: |
31.15.ap
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(Polarizabilities and other atomic and molecular properties)
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31.15.at
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(Molecule transport characteristics; molecular dynamics; electronic structure of polymers)
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