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论文类型：期刊论文

发表时间：2008-03-01

发表刊物：CHEMICAL RESEARCH IN CHINESE UNIVERSITIES

收录刊物：SCIE、ISTIC、CSCD

卷号：24

期号：2

页面范围：223-225

ISSN号：1005-9040

关键字：quasi-classical trajectory method; Ca+CH(3)I; potential energy surface

摘要：The Ca+CH(3)I-CaI+CH(3) 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 E(col)=10.78 kJ/mol, the calculated results show that the CaI vibrational population peaks are located at nu=2. The calculated cross section decreases slowly with the collision energy increasing. The angle product distributions tend toward backward scattering. The calculated < P(2)(J'-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.