高等学校化学学报2013，Vol.34Issue(6)：1450-1453,4.DOI:10.7503/cjcu20121116
准经典轨线方法对Ca+CD3I→CaI+CD3同位素效应的动力学研究
Dynamic Study of the Isotopic Effect on Ca+CD3I →CaI+CD3 Reaction Used Quasi-classical Trajectory Method
摘要
Abstract
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.关键词
准经典轨线方法/扩展Lond-Eyring-Polanyi-Sato势能面/同位素效应Key words
Quasi-classical trajectory method/ Extended Lond-Eyring-Polanyi-Sato potential energy surface/Isotopic effect分类
化学化工引用本文复制引用
张志红,雷鹏..准经典轨线方法对Ca+CD3I→CaI+CD3同位素效应的动力学研究[J].高等学校化学学报,2013,34(6):1450-1453,4.基金项目
山东省自然科学基金(批准号:ZR2010AL023)资助. （批准号:ZR2010AL023）
