| ATOMIC AND MOLECULAR PHYSICS |
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Theoretical Study of the H+ClO Reaction |
| LI Ya-Min1, CHE Ru-Xin1, LI Ying1, DONG Bin2** |
1Department of Environmental and Chemical Engineering, Dalian Jiaotong University, Dalian 116028
2College of Environmental Science and Engineering, Tongji University, Shanghai 200092
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| Cite this article: |
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LI Ya-Min, CHE Ru-Xin, LI Ying et al 2013 Chin. Phys. Lett. 30 113101 |
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Abstract We present a theoretical study of the H+OCl system on an accurate ab initio potential energy surface (PES) investigated by Peterson et al. [J. Chem. Phys. 113 (2000) 6186]. Both the exact time-dependent quantum wave packet (TDWP) and quasi-classical trajectory (QCT) methods are employed. The results of reaction probabilities for total angular momentum J=0 and the integral cross section calculated by the TDWP are in good agreement with the QCT ones. Additionally, the nearly forward-backward symmetric product scattering angular distributions and the weak products' rotational alignment effect obtained by the QCT calculations are attributed to a long-lived intermediate reaction process.
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Received: 14 May 2013
Published: 30 November 2013
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| PACS: |
31.15.xv
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(Molecular dynamics and other numerical methods)
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82.20.-w
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(Chemical kinetics and dynamics)
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03.65.-w
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(Quantum mechanics)
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