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Indexed by:期刊论文

Date of Publication:2010-02-08

Journal:CHEMICAL PHYSICS

Included Journals:SCIE

Volume:367

Issue:2-3

Page Number:115-119

ISSN No.:0301-0104

Key Words:Stereodynamics of the reaction; Quasiclassical trajectory theory; Isotope effect; Vector relation

Abstract: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.