中国物理B ›› 2007, Vol. 16 ›› Issue (9): 2650-2655.doi: 10.1088/1009-1963/16/9/026

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Potential energy surfaces of ozone in the ground state

黄多辉1, 邵菊香2, 朱正和3, 王君3, 程新路3, 杨向东3   

  1. (1)Department of Physics and Electronic Information, Laboratory of Computational Physics,\\ Yibin University, Yibin 644007, China; (2)Department of Physics and Electronic Information, Laboratory of Computational Physics,\\ Yibin University, Yibin 644007, China ;Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China; (3)Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China
  • 收稿日期:2006-10-08 修回日期:2007-03-14 出版日期:2007-09-20 发布日期:2007-09-20
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant Nos~10376021 and 10676025), and the Scientific Research Fund of Sichuan Provincial Education Department, China (Grant No~2006A131).

Potential energy surfaces of ozone in the ground state

Shao Ju-Xiang(邵菊香)a) b) † , Zhu Zheng-He(朱正和)b), Huang Duo-Hui(黄多辉)a) Wang Jun(王君)b), Cheng Xin-Lu(程新路)b), and Yang Xiang-Dong(杨向东)b)   

  1. a Department of Physics and Electronic Information, Laboratory of Computational Physics, Yibin University, Yibin 644007, China; b Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China
  • Received:2006-10-08 Revised:2007-03-14 Online:2007-09-20 Published:2007-09-20
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant Nos~10376021 and 10676025), and the Scientific Research Fund of Sichuan Provincial Education Department, China (Grant No~2006A131).

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摘要： Equilibrium parameters of ozone, such as equilibrium geometry structure parameters, force constants and dissociation energy are presented by CBS-Q {\it ab initio} calculations. The calculated equilibrium geometry structure parameters and energy are in agreement with the corresponding experimental values. The potential energy function of ozone with a C$_{\rm 2v}$ symmetry in the ground state is described by the simplified Sorbie--Murrell many-body expansion potential function according to the ozone molecule symmetry. The contour of bond stretching vibration potential of an O$_{3}$ in the ground state, with a bond angle ($\theta )$ fixed, and the contour of O$_{3}$ potential for O rotating around O$_{1}$--O ($R_{1})$, with O$_{1}$--O bond length taken as the one at equilibrium, are plotted. Moreover, the potentials are analysed.

关键词: ozone, potential energy surface, barrier, dissociation energy

Abstract: Equilibrium parameters of ozone, such as equilibrium geometry structure parameters, force constants and dissociation energy are presented by CBS-Q  ab initio calculations. The calculated equilibrium geometry structure parameters and energy are in agreement with the corresponding experimental values. The potential energy function of ozone with a C$_{\rm 2v}$ symmetry in the ground state is described by the simplified Sorbie--Murrell many-body expansion potential function according to the ozone molecule symmetry. The contour of bond stretching vibration potential of an O$_{3}$ in the ground state, with a bond angle ($\theta )$ fixed, and the contour of O$_{3}$ potential for O rotating around O$_{1}$--O ($R_{1})$, with O$_{1}$--O bond length taken as the one at equilibrium, are plotted. Moreover, the potentials are analysed.

Key words: ozone, potential energy surface, barrier, dissociation energy

中图分类号:  (Potential energy surfaces for ground electronic states)

  • 31.50.Bc
31.15.A- (Ab initio calculations) 33.15.Fm (Bond strengths, dissociation energies) 33.15.Mt (Rotation, vibration, and vibration-rotation constants)