引用本文:
先晖, 谢代前, 鄢国森. O3势能面和振动激发态的理论研究[J]. 物理化学学报,
1997, 13(10): 865-867.
doi:
10.3866/PKU.WHXB19971001
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
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
English
A Theoretical Study of the Potential Energy Surface and the Vibrational Excited States for O3
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.
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Key words:
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O3
- / Excited vibrational states
- / Potential energy surface
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