Quasi-classical trajectory calculation of the chemical reaction Sr+CH3Br

被引：4
|
作者：
Xia, Wen Wen [1 ]
Yao, Li [1 ]
Chen, Baojiu [1 ]
机构：
[1] Dalian Mantime Univ, Dept Phys, Inst Computat Phys, Dalian 116026, Peoples R China
来源：
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2010年 / 962卷 / 1-3期
基金：
中国国家自然科学基金;
关键词：
Reaction dynamics; QCT; LEPS PES; Sr+CH3Br reaction; ZERO-POINT ENERGY; LASER-INDUCED FLUORESCENCE; ROTATIONAL ALIGNMENT; CROSS-SECTION; DEPENDENCE; DYNAMICS; SR;
D O I：
10.1016/j.theochem.2010.09.014
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
In this paper we carried out the calculations to study the dynamics properties of Sr+CH3Br reaction system by using quasi-classical trajectory (QCT) method based on the extended London-Eyring-Polanyi-Sato (LEPS) potential energy surface (PES) We have obtained the vibrational distribution rotational distribution reaction cross section and the product rotational alignments The calculated rotational alignments are in good agreement with the experimental ones [3] When the collision energy is 0 57 eV the peak values of the vibrational and rotational distributions are located at v = 7 and j = 70 respectively The reaction cross sections decrease with the increasing collision energy when the collision energy changes from 0 1 to 1 0 eV (C) 2010 Elsevier B V All rights reserved
引用
收藏
页码：56 / 61
页数：6
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