准经典轨线方法对Ca+CD3I→CaI+CD3同位素效应的动力学研究

摘要

The dynamics of Ca+CD3I →CaI+CD3reaction was studied by means of quasi-classical trajectory calculations based on a constructed extended Lond-Eyring-Polanyi-Sato(LEPS) potential energy surface.Calculated results show that due to the deuterium isotopic effect,the vibrational population of the product CaI moves to lower population,and the cross-section changes slightly in the areas of the low collision energies and high collision energies,corresponding to the non-deuterium case.Meanwhile,the mass combination factor increment causes the value of product rotation decrease and the alignment of product rotational increase.The product angle distribution is not effected significantly by the isotopic effect.%在扩展Lond-Eyring-Polanyi-Sato(LEPS)势能面上,采用准经典轨线方法对反应Ca+CD3I→CaI+CD3进行了动力学计算,并讨论了该反应的同位素效应.在同位素效应作用下,产物CaI的振动态分布向低振动态转移,反应体系的散射截面在低碰撞能和高碰撞能处有较小的变化.同时,受到反应物的质量因子变化的影响,产物转动取向值减少,产物转动取向增强.仅有产物的角分布受同位素效应的影响不明显.