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

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.

[1]  Baojiu Chen,et al.  Quasi-classical trajectory calculation of the chemical reaction Sr+CH3Br , 2010 .

[2]  L. Yao,et al.  QUASI-CLASSICAL TRAJECTORY CALCULATION OF THE CHEMICAL REACTION Ca + CH3Br , 2009 .

[3]  N. Lu,et al.  Quasi-classical trajectory calculation of the Ba + HBr chemical reaction , 2009 .

[4]  L. Yao,et al.  Quasi-classical trajectory study of the reaction dynamics of Ca(1S0,3P) atoms with CHCl3 , 2009 .

[5]  S. Cong,et al.  Vector Correlations and Product Rotational Alignments of Reactions Ca+RBrCaBr+R (R=CH3, C2H5 and n-C3H7) , 2006 .

[6]  N. Lou,et al.  Experimental and Theoretical Studies of the Reactions of Excited Calcium Atoms with Ethyl andn-Propyl Bromides , 2001 .

[7]  N. Lou,et al.  Theoretical Studies of the Relative Cross Sections and Transition State Spectroscopy of Cl+Na2(3 ≤ v″ ≤ 19) [NaNaCl]‡ * NaCl+Na* , 1997 .

[8]  N. Lou,et al.  Effect of location of energy barrier on the product alignment of reaction A+BC , 1996 .

[9]  N. Lou,et al.  Rotational alignment of product molecules from the reactions Sr+CH3Br, C2H5Br, n-C3H7Br, i-C3H7Br by means of PLIF , 1994 .

[10]  A. Orr-Ewing,et al.  Vector correlations in the reaction O(3P)+CS(X 1Σ+)→CO(X 1Σ+)+S(3P) , 1994 .

[11]  N. Lou,et al.  Comparison of the dynamics of the reactions of Ba with aromatic halides and alkyl halides LIF studies of the reactions of Ba with C6H5X (X Cl, Br, I) , 1993 .

[12]  N. Lou,et al.  Comparison of the dynamics of the reactions of Ca ground and metastable atoms with CH2Cl2 and CHCl3 , 1991 .

[13]  C. Rettner,et al.  Measurement of product alignment in beam–gas chemiluminescent reactions , 1981 .

[14]  R. Zare,et al.  Crossed-beam reactions of barium with hydrogen halides. Measurement of internal state distributions by laser-induced fluorescence , 1973 .