物理化学学报 >> 1997, Vol. 13 >> Issue (10): 865-867.doi: 10.3866/PKU.WHXB19971001

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O3势能面和振动激发态的理论研究

先晖,谢代前,鄢国森   

  1. 四川大学化学系，成都 610064
  • 收稿日期:1997-06-10 修回日期:1997-07-28 发布日期:1997-10-15
  • 通讯作者: 谢代前

A Theoretical Study of the Potential Energy Surface and the Vibrational Excited States for O3

Xian Hui,Xie Dai-Qian,Yan Guo-Sen   

  1. Department of Chemistry,Sichuan University,Chengdu 610064
  • Received:1997-06-10 Revised:1997-07-28 Published:1997-10-15
  • Contact: Xie Dai-Qian

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关键词: O3, 振动激发态, 势能面

Abstract:

The excited vibrational states of the ozone molecule are studied using the vibrationally self-consistent field-configuration interaction (SCF-CI) procedure. In order to reproduce the observed vibrational band origins well, the potential energy surface for the electronic ground state of O3 is optimized using the recently observed vibrational band origins up to 4400 cm-1. The root-mean-square error of this fitting for the 30 observed vibrational energy levels is 0.47 cm-1. All the calculated band origins are within 1.0 cm-1 of the observed values.

Key words: O3, Excited vibrational states, Potential energy surface