中国物理B ›› 2009, Vol. 18 ›› Issue (12): 5308-5312.doi: 10.1088/1674-1056/18/12/032

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Effect of the reagent vibration on stereodynamics of the reaction O(1D)+HF →F+OH

许燕, 赵娟, 岳大光, 刘浩, 郑晓云, 孟庆田   

  1. College of Physics and Electronics, Shandong Normal University, Jinan 250014, China
  • 收稿日期:2009-01-06 修回日期:2009-05-31 出版日期:2009-12-20 发布日期:2009-12-20
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant No 10574083) and the Natural Science Foundation of Shandong Province of China (Grant No Y2006A23), and partially by the National Basic Research Program of China (Grant No 2006CB8

Effect of the reagent vibration on stereodynamics of the reaction O(1D)+HF →F+OH

Xu Yan(许燕), Zhao Juan(赵娟), Yue Da-Guang(岳大光), Liu Hao(刘浩), Zheng Xiao-Yun(郑晓云), and Meng Qing-Tian(孟庆田)†   

  1. College of Physics and Electronics, Shandong Normal University, Jinan 250014, China
  • Received:2009-01-06 Revised:2009-05-31 Online:2009-12-20 Published:2009-12-20
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant No 10574083) and the Natural Science Foundation of Shandong Province of China (Grant No Y2006A23), and partially by the National Basic Research Program of China (Grant No 2006CB8

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摘要： This paper studies the influence of the reagent vibration on the reaction O(1D)+HF → HO+F by using a quasi-classical trajectory method on the new \textitab initio 1A' ground singlet potential energy surface (Gómez-Carrasco et al 2007 Chem. Phys. Lett. 435 188--193). The product angular distributions which reflect the vector correlation are calculated. Four polarization-dependent differential cross sections (PDDCSs) which are sensitive to many photoinitiated bimolecular reaction experiments are presented in the center of the mass frame, respectively. The differential cross section indicates that the OH product mainly tends to the forward scattering, and other PDDCSs are also influenced by the vibration levels of HF.

Abstract: This paper studies the influence of the reagent vibration on the reaction O(1D)+HF → HO+F by using a quasi-classical trajectory method on the new ab initio 1A' ground singlet potential energy surface (Gómez-Carrasco et al 2007 Chem. Phys. Lett. 435 188--193). The product angular distributions which reflect the vector correlation are calculated. Four polarization-dependent differential cross sections (PDDCSs) which are sensitive to many photoinitiated bimolecular reaction experiments are presented in the center of the mass frame, respectively. The differential cross section indicates that the OH product mainly tends to the forward scattering, and other PDDCSs are also influenced by the vibration levels of HF.

Key words: vector correlation, polarization-dependent differential cross section, vibration of the reactant molecule, quasi-classical trajectory

中图分类号:  (Atom and radical reactions; chain reactions; molecule-molecule reactions)

  • 82.30.Cf
82.20.Fd (Collision theories; trajectory models) 82.20.Hf (Product distribution) 82.20.Kh (Potential energy surfaces for chemical reactions) 82.20.Nk (Classical theories of reactions and/or energy transfer)