In:
Canadian Journal of Physics, Canadian Science Publishing, Vol. 96, No. 8 ( 2018-08), p. 926-932
Abstract:
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(θ r ), P([Formula: see text]), and P(θ r , [Formula: see text]), are 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.
Type of Medium:
Online Resource
ISSN:
0008-4204
,
1208-6045
DOI:
10.1139/cjp-2017-0753
Language:
English
Publisher:
Canadian Science Publishing
Publication Date:
2018
detail.hit.zdb_id:
2021497-2
