期刊
JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY
卷 9, 期 5, 页码 935-943出版社
WORLD SCIENTIFIC PUBL CO PTE LTD
DOI: 10.1142/S0219633610006109
关键词
QCT; collision energy; stereodynamics
资金
- National Natural Science Foundation of China [20703064, 10874234]
The stereodynamics of the title reaction on the ground electronic state X-2 A' potential energy surface (PES)(1) has been studied using the quasiclassical trajectory (QCT) method. The commonly used polarization-dependent differential cross-sections (PDDCSs) of the product and the angular momentum alignment distribution, P(theta(r)) and P(Phi(r)), are generated in the center-of-mass frame using QCT method to gain insight of the alignment and orientation of the product molecules. Influence of collision energy on the stereodynamics is shown and discussed. The results reveal that the distribution of P(theta(r)) and P(Phi(r)) is sensitive to collision energy. The PDDCSs exhibit different collision energy dependency relationship at low and high collision energy ranges.
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