A quasi-classical trajectory study of the Cl + H2 (D2) reaction on a new BW3 potential energy surface |
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Authors: | Dong Shu-bao Feng Er-yin Huang Wu-ying Cui Zhi-feng |
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Affiliation: | (1) Laboratory of Spectroscopy and Materials, Anhui Normal University, Wuhu, 241000 Anhui, China;(2) Anhui Institute of Optics and Fine Mechanics, Chinese Acad. Sci., Hefei, 230031 Anhui, China |
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Abstract: | Molecular reaction dynamics of Cl + H2 (D2) has been studied on the latest analytical potential energy surface called BW3 using the Monte Carlo quasi-classical trajectory method. Excitation functions, differential cross sections and angular distributions of HCl and DCl products have been calculated. The excitation functions of the Cl (2P3/2) + n-H2 and Cl(2P3/2) + n-D2 reactions are also studied. The results are compared with those of quasi-classical trajectory [M. Alagia et al.: Phys. Chem. Chem. Phys. 2 (2000); F. J. Aoiz et al.: J. Phys. Chem. 100 (1996)], quantum mechanical (QM) calculations [F. J. Aoiz et al.:J. Chem. Phys. 115 (2001)] and experimental data [S. H. Lee et al.: J. Chem. Phys. 110 (1999); F. Dong et al.: J. Chem. Phys. 115 (2001)]. Discussions are given to some new results. |
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Keywords: | quasi-classical trajectory method BW3 potential energy surface excitation function differential cross section |
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