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物理学报. 2009, 58(9): 6091-6095.
doi: 10.7498/aps.58.6091.
O2分子激发态a1Δg和b1Σ+g态的分析势能函数
- 收稿日期: 2009-01-07
- 修回日期: 2009-02-13
- 刊出日期: 2009-09-20
English Abstract
The potential energy function for a1Δg and b1Σ+g states of O2 molecule
- Received Date:
07 January 2009
- Accepted Date:
13 February 2009
- Published Online:
20 September 2009
Abstract: The equilibrium structure, harmonic frequency and potential energy curves for two of the excited states a1Δg and b1Σ+g of O2 molecule were calculated by using MRCI method with aug-cc-pVQZ, cc-pV5Z, 6-311++g（d,p）and 6-311++g（3df,3pd） basis sets. The analytical potential energy functions for a1Δg and b1Σ+g of O2 was fitted by Murrell-Sorbie theory . The force constants and spectrum data were obtained according to fitted parameters. Results show that our results are good agreed with the experimental value.
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Keywords:
- MRCI /
- potential energy function /
- force constants /
- spectrum data
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