摘要
基于~1A＇势能面,用准经典轨线方法在不同反应物振动激发下研究了反应H＋CH→H_2＋C（^1D）的产物和反应物的标量和矢量相关性质.结果表明反应几率和积分反应截面随反应物振动量子数的增大呈线性增长.描述K-j＇相关的P（θ_r）函数分布和描述k-k＇-j＇三矢量相关的P（φ_r）函数分布随着反应物振动量子数的增加出现明显的峰值,说明产物分子开始有明显的取向或定向.
By using the quasi-classical trajectory on a potential energy surface of ^1A＇, we studied the scalar and vector correlations between products and reagents for the reaction H＋CH→H_2＋C（^1D）at different vibrational excitation of reactant. The reaction probabilities and cross sections linearly grow with the increasing of the vibrational quantum number of reactants. The distribution of the P（θ_r） describing K-j＇ correlation and the P（φ_r） describing k-k＇-j＇ correlation are also studied. The P（θ_r） and P（φ_r） distributions began to appear clearly peaks when the vibrational excitation of reactants increases. This indicates that the product molecule initially appears evidently orientation or alignment.
出处
《济宁学院学报》
2015年第6期32-37,共6页
Journal of Jining University
基金
山东省优秀中青年科学家科研奖励基金(BS2012SF002)
山东省高等学校科研发展计划基金(J14LJ09)
关键词
准经典轨线
势能面
矢量相关
立体动力学
quasi-classical trajectory method
potential energy surface
vector correlation
stereodynamics
