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http://dx.doi.org/10.5012/bkcs.2012.33.2.589

Quasi-classical Trajectory Calculation of the Chemical Reactions Ba+C6H5Br, m-C6H4CH3Br  

Xia, Wenwen (Institute of Computational Physics, Department of Physics, Dalian Maritime University)
Liu, Yonglu (Department of Military Ocean, Dalian Naval Academy)
Zhong, Haiyang (Institute of Computational Physics, Department of Physics, Dalian Maritime University)
Yao, Li (Institute of Computational Physics, Department of Physics, Dalian Maritime University)
Publication Information
Bulletin of the Korean Chemical Society / v.33, no.2, 2012 , pp. 589-596 More about this Journal
Abstract
In this paper, the reactive dynamics properties of the reactions Ba + $C_6H_5Br$ and Ba + m-$C_6H_4CH_3Br$ 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 $\nu$ = 0 for the reactions Ba + $C_6H_5Br$ and Ba + m-$C_6H_4CH_3Br$ 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.
Keywords
Reaction dynamics; QCT method; LEPS PES; Ba + $C_6H_5Br$ reaction; Ba + m-$C_6H_4CH_3Br$ reaction;
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1 Xia, W. W.; Lu, N.; Zhong, H. Y.; Yao, L. Can. J. Chem. 2009, 87, 1103.   DOI   ScienceOn
2 Zhong, H. Y.; Xia, W. W.; Gu, L. Z.; Yao, L. J. Theo. Comp. Chem. 2009, 8, 861.   DOI   ScienceOn
3 Xia, W. W.; Yao, L.; Chen, B. J. J. Mol. Stru. (Theochem) 2010,962, 56.   DOI   ScienceOn
4 Yao, L.; Liu, Y. L.; Zhong, H. Y.; Cao, W. H. J. Theo. Comp. Chem. 2009, 8, 827.   DOI   ScienceOn
5 Yao, L.; Zhong, H. Y.; Liu, Y. L.; Xia, W. W. Chem. Phys. 2009, 359, 151.   DOI   ScienceOn
6 Han, K. L.; He, G. Z.; Lou, N. Q. Chem. Phys. Lett. 1991, 178, 528.   DOI   ScienceOn
7 Han, K. L.; He, G. Z.; Lou, N. Q. J. Chem. Phys. 1996, 105, 8699.   DOI   ScienceOn
8 Wang, M. L.; Han, K. L.; He, G. Z.; Lou, N. Q. Bunsenges, Ber. Phys. Chem. 1997, 101, 1527.   DOI
9 Zhang, X.; Xie, T. X.; Zhao, M. Y.; Han, K. L. Chin. J. Chem. Phys. 2002, 15, 169.
10 Frisch, M. J.; Trucks, G. W.; Schlegel, H. B. Gaussian 03, Revision A.1. Pittsburgh PA, 2003.
11 Porter, R. N.; Raff, M. L. In Dynamics of Molecule Collision, Part B; Miller, W. H., Ed.; Plenum Press: New York, 1976; p 1.
12 Costen, M. L.; Hancock, G.; Orr-Ewing, A. J.; Summerfield, D. J. Chem. Phys. 1994, 100, 2754.   DOI   ScienceOn
13 Truhlar, D. G.; Muckerman, J. T. In Atom-Molecule Collision Theory; Bernstein, R. B., Ed.; Plenum Press: New York, 1976; p 505.
14 Han, K. L.; He, G. Z.; Lou, N. Q. Chin. J. Chem. Phys. 1989, 2, 323.
15 Prosant, M. G.; Rettner, C. T.; Zare, R. N. J. Chem. Phys. 1981, 75, 2222.   DOI
16 Cruse, H. W.; Dagdigian, P. J.; Zare, R. N. Faraday Discuss. Chem. Soc. 1973, 55, 277.   DOI
17 Han, K. L.; He, G. Z.; Lou, N. Q. Chem. Phys. Lett. 1993, 203, 509.   DOI   ScienceOn
18 He, G. X.; Wang, X. Y.; Li, F. E.; He, G. Z.; Lou, N. Q. Chin. J. Chem. Phys. 1991, 4, 319.
19 Han, K. L.; Mo, Y. X.; He, G. Z.; Lou, N. Q. Chin. J. Chem. Phys. 1990, 3, 157.
20 Han, K. L.; He, G. Z.; Lou, N. Q. Science In China (Series B) 1991, 8, 791.
21 Han, K. L.; He, G. Z.; Lou, N .Q. Chin. J. Chem. Phys. 1991, 4, 241.
22 Li, R. J.; Han, K. L.; Li, F. L.; Lu, R. C.; He, G. Z.; Lou, N.Q. Chem. Phys. Lett. 1994, 220, 281.   DOI   ScienceOn
23 Liu, Y. F.; Meng, H. Y.; Cong, S. L. J. Atom. Mole. Phys. 2005, 22, 119.
24 Ma, J. J.; Cong, S. L.; Zhang, Z. H.; Wang, Y. Q. Chin. J. Chem. Phys. 2006, 19, 117.   DOI   ScienceOn
25 Han, K. L.; Zhang, L.; Xu, D. L.; He, G. Z.; Lou, N. Q. J. Phys. Chem. A 2001, 105, 2956.   DOI   ScienceOn