摘要:
基于2003年Alfredo Aguado等人构造的新势能面(Aguado和Paniagua. J. Chem. Phys., Vol.119, No.19,2003),本文结合振动激发和碰撞能两个因素,采用准经典轨线的方法对反应Li+HF(v=0—3)的k-j′两矢量相关和k-k′-j′三矢量相关的分布函数及极化微分反应截面进行了详细的立体动力学研究.结果表明,描述三原子分子反应的k-j′两矢量相关联的函数P(θr)分布不受振动激发影响,而碰撞能则对其影响较大.描述k-k′-j′三矢量相关的函数P(?r)分布和极化微分反应截面对振动激发较敏感,同时我们发现碰撞能对P(?r)分布和极化微分反应截面也有较大影响.
Abstract:
The detailed stereodynamics of the reaction Li+HF(v=0—3) with different collision energy and in different vibration-excited state has been carried out by using the quasi-classical trajectory (QCT) method based on a new potential energy surface constructed by Aguado and Pariagua (Aguado and Paniagua J. Chem. Phys., Vol. 119, No. 19, 2003). The correlated k-j′, k-k′-j′ angular distributions and the polarization-dependent differential cross sections (PDDCSs) are discussed in detail. The results indicate that the collision energy has more impact on the P(θr) distributions describing the k-j′ correlation than the vibration excitation does. The distributions of P(?r) describing the k-k′-j′correlation, as well as the polarization-dependent generalized differential cross-sections, are sensitive to the vibration excitation. Meanwhile, the collision energy also has more influence on them.
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