摘要In order to explore the isotope effect on stereodynamics, we investigate the trajectory calculations of Ar+H2+, Ar+D2+ and Ar+T2+ reactions on the ab initio potential energy surface constructed by us and calculate the distributions of product polarization P(θr), P(φr) and four generalized polarization−dependent differential cross-sections. The product rotational alignment parameters <2(j'⋅k)> for the title reactions are compared and discussed with mass factors. Furthermore, the angular distributions of the product rotational vectors in the form of polar plot in θr and φr are presented. The results indicate that the stereodynamics properties of the title reactions are sensitive to the mass factor.
Abstract：In order to explore the isotope effect on stereodynamics, we investigate the trajectory calculations of Ar+H2+, Ar+D2+ and Ar+T2+ reactions on the ab initio potential energy surface constructed by us and calculate the distributions of product polarization P(θr), P(φr) and four generalized polarization−dependent differential cross-sections. The product rotational alignment parameters <2(j'⋅k)> for the title reactions are compared and discussed with mass factors. Furthermore, the angular distributions of the product rotational vectors in the form of polar plot in θr and φr are presented. The results indicate that the stereodynamics properties of the title reactions are sensitive to the mass factor.
(Molecule transport characteristics; molecular dynamics; electronic structure of polymers)
引用本文:
LIU Hui-Rong;LIU Xin-Guo;SUN Hai-Zhu;ZHANG Qing-Gang
. Quasi-Classical Trajectory Study on Ar+H2+/D2+/T2+ Reactions[J]. 中国物理快报, 2010, 27(10): 103101-103101.
LIU Hui-Rong, LIU Xin-Guo, SUN Hai-Zhu, ZHANG Qing-Gang
. Quasi-Classical Trajectory Study on Ar+H2+/D2+/T2+ Reactions. Chin. Phys. Lett., 2010, 27(10): 103101-103101.
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