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Indexed by:期刊论文

Date of Publication:2009-12-01

Journal:JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY

Included Journals:SCIE、Scopus

Volume:8

Issue:6

Page Number:1131-1141

ISSN No.:0219-6336

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

Abstract:The vector correlations between products and reactants for the reactive noncharge transfer ion-molecule collisions D+ + H-2 (nu = 0, j = 0). HD+ H+ have been determined by means of the quasiclassical trajectory method on the ground state in the KBNN potential energy surface (J Chem Phys 116:654, 2002) at collision energies of 0.224, 0.524, 0.824, and 1.024 eV. The calculated differential cross section (DCS) results indicate that the lifetime of the complex DH2+ in the deep well on the ground PES becomes shorter as collision energy increases. The existence of long-lived complex leads to a weak product rotational polarization at a low collision energy of 0.224 eV. However, the product rotational angular momentum j' aligns and orients preferentially along the positive direction of the y-axis at a high collision energy of 1.024 eV. The distribution of P(theta(r), phi(r)) indicates that the product molecules are preferentially polarized perpendicular to the scattering plane and that the reaction is dominated by an in-plane mechanism.