标题:Chemical stereodynamics of the O(P-3) + H-2(v=0, j=0) -> OH plus H reaction on the two lowest triplet electronic states
作者:Xu, Zenghui; Zong, Fujian
作者机构:[Xu, Zenghui; Zong, Fujian] Shandong Univ, Sch Phys, Jinan 250100, Peoples R China.
通讯作者:Zong, FJ
通讯作者地址:[Zong, FJ]Shandong Univ, Sch Phys, Jinan 250100, Peoples R China.
来源:JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
出版年:2010
卷:960
期:1-3
页码:22-30
DOI:10.1016/j.theochem.2010.08.020
关键词:Chemical stereodynamics; O(P-3) + H-2 reaction; Quasiclassical; trajectory (QCT) method; The product polarization
摘要:In this article, we apply the quasi-classical trajectory (QCT) method to study the reaction O(P-3) + H-2(v = 0, j = 0) -> OH + H on the (3)A' and (3)A '' potential energy surfaces (PESs). Information of the vector correlations revealing the product alignment and orientation on the two different triplet PESs has been provided. The results of the calculations show that the products not only align strongly along the direction perpendicular to reagent initial relative vector k, but also orient along the direction of the negative y-axis, with stronger product polarizations being observed on the (3)A '' PES at the collision energy smaller than 24 kcal/mol and on the (3)A' PES at the collision energy bigger than 24 kcal/mol. On both PESs, especially on the (3)A '' PES, the products show preference for backward scattering which becomes weaker as collision energy increases. (C) 2010 Elsevier B.V. All rights reserved.
收录类别:SCIE
WOS核心被引频次:7
资源类型:期刊论文
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