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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 33, Number 2
BKCSDE 33(2)
February 20, 2012 

 
Title
Quasi-classical Trajectory Calculation of the Chemical Reactions Ba+C6H5Br, m-C6H4CH3Br
Author
Wenwen Xia, Yonglu Liu, Haiyang Zhong, Li Yao*
Keywords
Reaction dynamics, QCT method, LEPS PES, Ba + C6H5Br reaction, Ba + m-C6H4CH3Br reaction
Abstract
In this paper, the reactive dynamics properties of the reactions Ba + C6H5Br and Ba + m-C6H4CH3Br were studied by means of the quasi-classical trajectory method based on the London-Eyring-Polanyi-Sato potential energy surfaces. The vibrational distributions, reaction cross sections, rotational alignments of the products BaBr all were obtained. The peak values of the vibrational distributions are located at ν = 0 for the reactions Ba + C6H5Br and Ba + m-C6H4CH3Br when the collision energies are 1.09 and 1.10 eV, respectively. The reaction cross sections increase with the increasing collision energy, which changes from 0.6 to 1.5 eV. The product rotational alignments deviate from −0.5 and firstly increase and then decrease while the collision energy is increasing, just like that of Heavy+Light-Light system.
Page
589 - 596
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