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论文类型：期刊论文

发表时间：2010-02-08

发表刊物：CHEMICAL PHYSICS

收录刊物：SCIE

卷号：367

期号：2-3

页面范围：115-119

ISSN号：0301-0104

关键字：Stereodynamics of the reaction; Quasiclassical trajectory theory; Isotope effect; Vector relation

摘要：The isotope effect on integral cross section and product rotational polarization has been investigated for title reactions D+ + H-2 and H+ + D-2 by quasiclassical trajectory method. The calculated results show the isotope effect on the integral cross section is weak at low collision energy but remarkable at high collision energy. However, the rotational polarization of the product HD molecule is sensitive to the mass factor at low collision energy of 0.524 eV. The initial vibrational excitation plays a more important role in the anisotropic distribution of the product angular momentum vector for the reaction D+ + H-2 than that for the reaction H+ + D-2. (C) 2009 Elsevier B.V. All rights reserved.