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Indexed by:期刊论文

Date of Publication:2009-06-01

Journal:JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY

Included Journals:SCIE

Volume:8

Issue:3

Page Number:403-415

ISSN No.:0219-6336

Key Words:Stereodynamics of the reaction; quasiclassical trajectory theory; differential cross section; vector relation

Abstract:The stereodynamics calculation was carried out for the title reaction by quasiclassical trajectory method on the ground surface of KBNN potential energy surface. The vector correlations are determined at initial ground state and vibrational excitation of the reagent H-2. The results show that the rotational polarization is affected lightly by collision energy and strongly by reagent excitation for title reaction. The rotational alignments are almost isotropic at several collision energies on initial ground state of the reagent H-2, which means that the product rotational angular momentum is weakly polarized (or no polarized). Nevertheless, the polarization of product rotational angular momentum is enhanced remarkably at the vibrational excitations of the reagent H-2 in collision energy of 0.524 eV.