摘要Quasi-classical trajectory theory is used to study the isotope effect of oxygen atoms on the vector correlations in the O(3P)+D2 reaction at a collision energy of 25kcal/mol using accurate potential energy surface of the 3A' triplet state. The distributions of p(θr) and the distribution of dihedral angel p(φr) as well as p(θr, φr) are calculated. Moreover, four polarization-dependent generalized differential cross sections (PDDCSs) of product are presented in the center-of-mass frame. The results indicate that the polarization of the product presents different characters for the isotope effect of oxygen atoms. Isotopic substitute can cause obviously different effects on the four PDDCSs.
Abstract：Quasi-classical trajectory theory is used to study the isotope effect of oxygen atoms on the vector correlations in the O(3P)+D2 reaction at a collision energy of 25kcal/mol using accurate potential energy surface of the 3A' triplet state. The distributions of p(θr) and the distribution of dihedral angel p(φr) as well as p(θr, φr) are calculated. Moreover, four polarization-dependent generalized differential cross sections (PDDCSs) of product are presented in the center-of-mass frame. The results indicate that the polarization of the product presents different characters for the isotope effect of oxygen atoms. Isotopic substitute can cause obviously different effects on the four PDDCSs.
(Molecule transport characteristics; molecular dynamics; electronic structure of polymers)
引用本文:
LIU Shi-Li;SHI Ying
. Theoretical Study of Isotopic Effect of Oxygen Atom on the Stereodynamics for the O(3P)+ D2 → OD+D Reaction[J]. 中国物理快报, 2010, 27(12): 123103-123103.
LIU Shi-Li, SHI Ying
. Theoretical Study of Isotopic Effect of Oxygen Atom on the Stereodynamics for the O(3P)+ D2 → OD+D Reaction. Chin. Phys. Lett., 2010, 27(12): 123103-123103.
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