Release Time:2019-03-10  Hits:

Indexed by: Journal Article

Date of Publication: 2008-03-01

Journal: CHEMICAL RESEARCH IN CHINESE UNIVERSITIES

Included Journals: CSCD、ISTIC、SCIE

Volume: 24

Issue: 2

Page Number: 223-225

ISSN: 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.