Quasi-Classical Trajectory Study of the Chemical Reaction Ca+CH_3I  

作　　者：ZHANG Zhi-hong CHEN Mao-du CONG Shu-lin 

机构地区：[1]Department of Physics, Dalian University of Technology, Dalian 116024, P. R. China [2]Department of Physics, Ludong University, Yantai 264025, P. R. China

出　　处：《Chemical Research in Chinese Universities》2008年第2期223-225,共3页高等学校化学研究（英文版）

基　　金：Supported by the National Natural Science Foundation of China(No10604012)

摘　　要：The Ca＋CH3I→CaI＋CH3 reaction system has been studied with the quasi-classical trajectory method on the extended Lond-Eyring-Polanyi-Sato（LEPS） potential energy surface. At collision energy Ecol=10.78 kJ/mol, the calculated results show that the CaI vibrational population peaks are located at v=2. The calculated cross section decreases slowly with the collision energy increasing. The angle product distributions tend toward backward scattering. The calculated （P2（J^1·K）） values deviate slightly from-0.5 and decrease with increasing collision energy. The Quasiclassical trajectory calculation（QCT） results are in reasonable agreement with experimental data. Moreover, the dynamics of the reaction has been discussed.The Ca＋CH3I→CaI＋CH3 reaction system has been studied with the quasi-classical trajectory method on the extended Lond-Eyring-Polanyi-Sato（LEPS） potential energy surface. At collision energy Ecol=10.78 kJ/mol, the calculated results show that the CaI vibrational population peaks are located at v=2. The calculated cross section decreases slowly with the collision energy increasing. The angle product distributions tend toward backward scattering. The calculated （P2（J^1·K）） values deviate slightly from-0.5 and decrease with increasing collision energy. The Quasiclassical trajectory calculation（QCT） results are in reasonable agreement with experimental data. Moreover, the dynamics of the reaction has been discussed.

关 键 词：Quasi-classical trajectory method Ca＋CH3I Potential energy surface 

分 类 号：O614.231[理学—无机化学] O623.21[理学—化学]