| ATOMIC AND MOLECULAR PHYSICS |
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Stereodynamics Study of Li+HF→LiF+H Reactions on X2A' Potential Energy Surface at Collision Energies below 5.00 kcal/mol |
| LI Hong-Zheng, LIU Xin-Guo**, TAN Rui-Shan, HU Mei |
School of Physics and Electronics, Shandong Normal University, Jinan 250014
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| Cite this article: |
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LI Hong-Zheng, LIU Xin-Guo, TAN Rui-Shan et al 2015 Chin. Phys. Lett. 32 083102 |
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Abstract The product rotational polarizations of reaction Li+HF→LiF+H at different collision energies, as well as at the different vibrational states and rotational states, are calculated by using the quasi-classical trajectory method based on a new potential energy surface constructed by Aguado et al. [J. Chem. Phys. 119 (2003) 10088]. We investigate the alignment and the orientation of the product molecule by calculating the P(θr,φr) distributions describing polar angle distribution, the P(θr) distributions describing the k–j' correlation and the P(φr) distributions describing the k–k'–j' correlation. We also explore the dependence of reaction probabilities and cross sections on the rotational and vibrational quantum number of the title reaction. It is concluded that the vibrational state has more important impact on the angular distribution, reaction probability and cross section.
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Received: 23 April 2015
Published: 02 September 2015
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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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34.50.Lf
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(Chemical reactions)
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