Hits:

Indexed by:Journal Papers

Date of Publication:2015-07-01

Journal:CANADIAN JOURNAL OF CHEMISTRY

Included Journals:SCIE、EI、Scopus

Volume:93

Issue:7

Page Number:764-768

ISSN No.:0008-4042

Key Words:non-BO trajectory; stereodynamics; rotational polarization; charge transfer

Abstract:A non-Born-Oppenheimer (BO) investigation using coherent switching with decay of mixing method is carried out for both reactive non-charge transfer and charge transfer channels of reaction D+ + H-2 (v, j = 0). For the non-charge transfer channel, it is found that the non-BO effect has a small influence on the differential cross section, but it has a large impact on the rotational polarization of the HD product, which is reflected by the joint distribution P(theta(r), phi(r)). And it is also found that the polarization of the charge transfer products shows a quite different form. The rotational polarizations are also investigated at various collision energies and initial vibrational states for both reactive channels.