Journal
CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE
Volume 88, Issue 9, Pages 893-897Publisher
CANADIAN SCIENCE PUBLISHING, NRC RESEARCH PRESS
DOI: 10.1139/V10-063
Keywords
chemical stereodynamics; product alignment; product orientation; quasi-classical trajectory (QCT)
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Funding
- National Natural Science Foundation of China (NSFC) [10874096]
- Qingdao University Foundation (QDUF) [063-06300510]
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Based on the global three-dimensional adiabatic potential surface of the 13A' excited electronic state (J. Chem. Phys. 2005, 123, 114310) of the OHF system, we investigated the H + OF ? OH + F/HF + O reaction stereodynamics by using the quasi-classical trajectory (QCT) method. The four polarization-dependent differential cross sections (PDDCSs) and the three angular distributions P(?r), P(), P(?r, ) were calculated at a low collision energy of 0.48 eV for both product channels. The results indicated that the products are backward-scattering on the triplet state, and the product rotational angular momenta are aligned or oriented. Moreover, there is a remarkable difference between the polarization behaviors of the two product channels. Product orientation exhibited by the OH + F channel is found to be absent in the HF + O channel at this collision energy albeit the latter shows stronger alignment along the direction perpendicular to the reagent relative velocity k than OH + F.
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