CAJ | 학술논문

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.
기우2003년Alfredo Aguado등인구조적신세능면(Aguado화Paniagua. J. Chem. Phys., Vol.119, No.19,2003),본문결합진동격발화팽당능량개인소,채용준경전궤선적방법대반응Li+HF(v=0—3)적k-j′량시량상관화k-k′-j′삼시량상관적분포함수급겁화미분반응절면진행료상세적입체동역학연구.결과표명,묘술삼원자분자반응적k-j′량시량상관련적함수P(θr)분포불수진동격발영향,이팽당능칙대기영향교대.묘술k-k′-j′삼시량상관적함수P(?r)분포화겁화미분반응절면대진동격발교민감,동시아문발현팽당능대P(?r)분포화겁화미분반응절면야유교대영향.
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.