甲烷燃烧反应的含时量子动力学研究  

Time-dependent Quantum Dynamics Study of Methane Combustion Reaction

作　　者：徐博[1] 刘新国[1] 孟凡胜[1] 段莉莉[1] 张少龙[1] 张庆刚[1] 

机构地区：[1]山东师范大学物理与电子科学学院,山东济南250014

出　　处：《济南大学学报（自然科学版）》2007年第4期283-286,共4页Journal of University of Jinan(Science and Technology)

基　　金：国家自然科学基金(10504017;10474060);教育部科学技术研究基金(206093);山东省自然科学基金(Q2006A06)

摘　　要：基于新的势能面,运用半刚性振动转子靶(semirigidvibrating rotor target)模型和含时波包法对O(3P)+CH4→OH+CH3反应体系进行含时量子动力学计算,给出反应过程中体系的振动、转动及空间立体效应对该反应的反应几率和反应阈能的影响,并计算了基态的总散射截面和热速率常数。The semirigid vibrating rotor target(SVRT) model is applied to study the reaction of O(3P)+CH4→OH+CH3 using the time-dependent wave-packet method based on the new potential energy surface.We investigate the influence of vibrational and rotational excitation on the reaction probability and reaction threshold as well as of the spatial steric effect for the title reaction.We also calculate the total cross-section and the rate constant for the ground state.

关 键 词：SVRT模型 反应几率 反应阈能 总散射截面 热速率常数 

分 类 号：O561.2[理学—原子与分子物理]