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Chin. Phys. B, 2013, Vol. 22(8): 083403    DOI: 10.1088/1674-1056/22/8/083403

Quasiclassical trajectory theoretical study on the chemical stereodynamics of the O(1D)+H2→OH+H reaction and its isotopic variants (HD, D2)

Yao Cui-Xia, Zhao Guang-Jiu
State Key Laboratory of Molecular Reaction Dynamics and Center for Theoretical and Computational Chemistry, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China
Abstract  The quasiclassical trajectory (QCT) method is used to study stereodynamic information about the reaction O (1D)+H2→OH+H on the DK (Dobbyn and Knowles) (11A') ab initio potential energy surface (PES). A wide scale of collision energy (Ec) from 0.05 eV to 0.5 eV is considered in the dynamic calculations. To reveal the rovibrational excitation effect, calculations at a collision energy of 0.52 eV are carried out for the v=0~5, j=0 and v=0, j=0~15 initial states. The two popularly used polarization-dependent differential cross sections (PDDCSs), σ00/dwt (0, 0) and dσ20/dwt(2, 0), and two angular distributions, P(θr) and P(φr) are calculated to obtain an insight into the alignment and the orientation of the product molecules. From the calculations, we can obtain that the alignment of the OH product is weaker at high collision energy and becomes stronger with the increase of initial vibrational level, and it is almost insensitive to the initially rotational excitation. Influences of the mass values of isotopes (HD, D2) on the stereodynamics are also shown and discussed. Comparisons between available theoretical results and experimental results are made and discussed.
Keywords:  chemical stereodynamics      quasiclassical trajectory      vibrational and rotational excitation      product alignment and orientation  
Received:  02 December 2012      Revised:  12 January 2013      Published:  27 June 2013
PACS:  34.70.+e (Charge transfer)  
  32.10.Bi (Atomic masses, mass spectra, abundances, and isotopes)  
  82.30.Fi (Ion-molecule, ion-ion, and charge-transfer reactions)  
  34.50.Lf (Chemical reactions)  
Corresponding Authors:  Zhao Guang-Jiu     E-mail:

Cite this article: 

Yao Cui-Xia, Zhao Guang-Jiu Quasiclassical trajectory theoretical study on the chemical stereodynamics of the O(1D)+H2→OH+H reaction and its isotopic variants (HD, D2) 2013 Chin. Phys. B 22 083403

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