Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5416790 | Journal of Molecular Structure: THEOCHEM | 2010 | 6 Pages |
Abstract
Quasiclassical trajectory (QCT) method has been used to investigate stereodynamics of the reaction S(1D) + H2 â SH + H on a globally smooth ab initio potential surface of the 1Aâ² state [10] at a collision energy of 23.06 kcal/mol, with the initial quantum state of reactant H2 being set for v = 0-3 (vibration quantum number) and j = 0 (rotation quantum number). The PDDCSs (polarized dependent differential cross-sections) and the distributions of P(θr), P(Ïr), P(θr,Ïr) have been presented in this work. The results demonstrate that the products are both forward and backward scattered. As v increases, the backward scattering becomes weaker while the forward scattering becomes stronger. The distribution of P(θr) indicates that the product rotational angular momentum jâ² tends to align along the direction perpendicular to the reagent relative velocity vector k, but this kind of product alignment appears weaker when v changes from 0 to 1 and then becomes stronger with v increasing to 3. Furthermore, the distribution of P(Ïr) indicates that the rotational angular momentum vector of the SH product is preferentially oriented along the positive direction of y-axis, and such product orientation becomes stronger with increasing the value of v.
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Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Da Kuang, Xiang-Yang Miao,