中国物理B ›› 2013, Vol. 22 ›› Issue (8): 83403-083403.doi: 10.1088/1674-1056/22/8/083403

• ATOMIC AND MOLECULAR PHYSICS • 上一篇    下一篇

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

姚翠霞, 赵广久   

  1. 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
  • 收稿日期:2012-12-02 修回日期:2013-01-12 出版日期:2013-06-27 发布日期:2013-06-27

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   

  1. 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
  • Received:2012-12-02 Revised:2013-01-12 Online:2013-06-27 Published:2013-06-27
  • Contact: Zhao Guang-Jiu E-mail:gjzhao@dicp.ac.cn

摘要: 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.

关键词: chemical stereodynamics, quasiclassical trajectory, vibrational and rotational excitation, product alignment and orientation

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.

Key words: chemical stereodynamics, quasiclassical trajectory, vibrational and rotational excitation, product alignment and orientation

中图分类号:  (Charge transfer)

  • 34.70.+e
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)