Bulletin of the Korean Chemical Society

Korean Chemical Society (대한화학회)
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Effects of Reagent Rotation on Stereodynamics Information of the Reaction O(1D)+H2 (v = 0, j = 0-5) → OH+H: A Theoretical Study

  • Kuang, Da (School of Materials Science and Engineering, Dalian University of Technology) ;
  • Chen, Tianyun (School of Materials Science and Engineering, Dalian University of Technology) ;
  • Zhang, Weiping (School of Materials Science and Engineering, Dalian University of Technology) ;
  • Zhao, Ningjiu (Department of Chemistry, Hebei Normal University of Sciences and Technology) ;
  • Wang, Dongjun (Department of Chemistry, Hebei Normal University of Sciences and Technology)
  • Received : 2010.05.10
  • Accepted : 2010.08.19
  • Published : 2010.10.20
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Abstract

Quasiclassical trajectory (QCT) method has been used to investigate stereodynamics information of the reaction $O(^1D)+H_2{\rightarrow}\;OH$+H on the DK (Dobbyn and Knowles) potential energy surface (PES) at a collision energy of 23.06 kcal/mol, with the initial quantum state of reactant $H_2$ being set for v = 0 (vibration quantum number) and j = 0-5 (rotation quantum number). The PDDCSs (polarization dependent differential cross sections) and the distributions of P($\theta_r$), P($\phi_r$), P($\theta_r$, $\phi_r$) have been presented in this work. The results demonstrate that the products are both forward and backward scattered. As j increases, the backward scattering becomes weaker while the forward scattering becomes slightly stronger. The distribution of P($\theta_r$) indicates that the product rotational angular momentum j' tends to align along the direction perpendicular to the reagent relative velocity vector k, but this kind of product alignment is found to be rather insensitive to j. Furthermore, the distribution of P($\phi_r$) indicates that the rotational angular momentum vector of the OH product is preferentially oriented along the positive direction of y-axis, and such product orientation becomes stronger with increasing j.

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References

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