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Chin. Phys. B, 2014, Vol. 23(4): 043401    DOI: 10.1088/1674-1056/23/4/043401

Quasi-classical trajectory study of the isotope effect on the stereodynamics in the reaction H(2S)+CH(X2Π; v=0, j=1)→C(1D)+H2(X1Σg+)

Wang Yun-Hui, Xiao Chuan-Yun, Deng Kai-Ming, Lu Rui-Feng
Department of Applied Physics, Nanjing University of Science and Technology, Nanjing 210094, China
Abstract  The isotope effect on the stereodynamic properties in the title reaction is investigated by a quasi-classical trajectory (QCT) method on the 11A' potential energy surface at a collision energy of 23.06 kcal/mol. The angular distributions P(θr), Pr), P(θr, ør), and the polarization-dependent generalized differential cross sections are calculated, which demonstrate the observable influences on the rotational polarization of the product by the isotopic substitution of H with D.
Keywords:  quasi-classical trajectory      stereodynamics      isotope effects      product polarization  
Received:  11 July 2013      Revised:  26 August 2013      Accepted manuscript online: 
PACS:  34.50.Lf (Chemical reactions)  
  34.50.-s (Scattering of atoms and molecules)  
  31.15.xv (Molecular dynamics and other numerical methods)  
  31.15.ap (Polarizabilities and other atomic and molecular properties)  
Fund: Project supported by the National Natural Science Foundation of China (Grant No. 11004107) and the Scientific Research InnovationProjects of Jiangsu Province for University Graduate Students, China (Grant No. CXZZ130201).
Corresponding Authors:  Lu Rui-Feng     E-mail:
About author:  34.50.Lf; 34.50.-s; 31.15.xv; 31.15.ap

Cite this article: 

Wang Yun-Hui, Xiao Chuan-Yun, Deng Kai-Ming, Lu Rui-Feng Quasi-classical trajectory study of the isotope effect on the stereodynamics in the reaction H(2S)+CH(X2Π; v=0, j=1)→C(1D)+H2(X1Σg+) 2014 Chin. Phys. B 23 043401

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