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Indexed by:期刊论文

Date of Publication:2008-03-01

Journal:CHEMICAL RESEARCH IN CHINESE UNIVERSITIES

Included Journals:SCIE、ISTIC、CSCD

Volume:24

Issue:2

Page Number:223-225

ISSN No.:1005-9040

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

Abstract: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.