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Citation: Xian Hui, Xie Dai-Qian, Yan Guo-Sen. A Theoretical Study of the Potential Energy Surface and the Vibrational Excited States for O₃[J]. Acta Physico-Chimica Sinica, ;1997, 13(10): 865-867. doi: 10.3866/PKU.WHXB19971001 shu

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

1.
Department of Chemistry,Sichuan University,Chengdu 610064

Received Date: 10 June 1997
Available Online: 15 October 1997

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.
- O₃,
- Excited vibrational states,
- Potential energy surface
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A Theoretical Study of the Potential Energy Surface and the Vibrational Excited States for O3

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通讯作者: 陈斌, bchen63@163.com

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