Theoretical studies on the potential energy surface and rovibrational states for the electronic ground state of carbonyl sulfide |
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Authors: | Daiqian Xie Yuhui Lu Dingguo Xu Guosen Yan |
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Affiliation: | Department of Chemistry, Sichuan University, Chengdu 610064, China |
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Abstract: | A potential energy surface for the electronic ground state of carbonyl sulfide was optimized by using a self-consistent field-configuration interaction method and involving the recent observed vibrational band origins up to 8000 cm−1 for the Σ state. The root mean square error for this refinement was found to be 0.27 cm−1. The calculated quartic force constants from the refined potential are very close to the recent high level ab initio calculations. The vibrational energy levels for the Π and Δ states and for some isotopomers of carbonyl sulfide molecule were calculated to test the refined potential. The calculated energy levels are in good agreement with the experimental values. |
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