基态钙原子与二氯甲烷反应的动力学研究

利用准经典轨线方法在扩展的Lond-Eyring-Polanyi-Sato势能面上对Ca+CH2Cl2→CaCl+CH2Cl反应进行了动力学研究. 在低碰撞能Ecol=9.632 kJ/mol下, 计算得到产物CaCl的振动分布峰位于ν=0. 散射截面随着碰撞能的增加而减少. 产物的角分布趋向后向散射. 随着碰撞能的增加, 产物的转动取向趋向强烈, 〈P2(J’,K)〉略大于-0.5. 采用准经典轨线方法计算得到的结果与实验及其它理论计算结果相符合.

Dynamic Study of Reactions Between Ca Atoms with Ground State and CH2Cl2 by Quasi-classical Trajectory Method

The dynamics of the reaction Ca+CH2Cl2 was studied with quasi-classical trajectory calculation based on a constructed extended-LEPS potential energy surface at the first. The calculated results show that the product CaCl vibrational population peaks are located at ν=0 with collision energy Ecol=9.632 kJ/mol. This product state distribution agrees well with experiment data. The cross-section decreases rapidly in the beginning and slowly in the end with the collision energy increasing, and 〈P2(J’·K)〉 values deviated slightly from -0.5 and collision energies in the range from 6.276 to 86.684 kJ/mol were obtained.