期刊
CANADIAN JOURNAL OF PHYSICS
卷 96, 期 8, 页码 926-932出版社
CANADIAN SCIENCE PUBLISHING, NRC RESEARCH PRESS
DOI: 10.1139/cjp-2017-0753
关键词
reaction dynamics; quasi-classical trajectory; stereodynamics; product rotational alignment; product rotational orientation
资金
- Shandong Provincial Natural Science Foundation of China [ZR2014AM025]
To investigate the dynamics mechanism of the Br + HgBr -> Br-2 + Hg reaction, the quasi-classical trajectory calculations are performed on Balabanov's potential energy surface (PES) of ground electronic state. Both the scalar and vector properties are investigated to recognize the dynamics of the title reaction. Reaction probability for the total angular momentum quantum number j = 0 is determined at the collision energies (denoted as E-c) in a range of 1-25 kcal/mol, and the product vibrational distributions are given and compared between E-c = 20 and 40 kcal/mol. Other calculation values characterizing product polarizations including polarization-dependent differential cross sections (PDDCSs), distributions of P(theta(r)), P(phi(r)), and P(theta(r), phi(r)) and all discussed and compared between the two different collision energies in detail to analyze the alignment and orientation characteristics. It is revealed that the products prefer forward scattering and the PDDCSs are anisotropic in the whole range of the scattering angle. The product rotational angular momentum j' shows a tendency to align perpendicular to the reagent relative velocity k. In fact, the product polarization of the title reaction is weak at both collision energies. In terms of horizontal comparison, the alignment is slightly stronger but the orientation is even less remarkable at higher collision energy.
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