中国物理B ›› 2008, Vol. 17 ›› Issue (12): 4481-4484.doi: 10.1088/1674-1056/17/12/025

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The theoretical study on the potential energy curves for X1∑+, A1∏ and C1∑- states of SiO molecule

徐国亮, 吕文静, 刘玉芳, 朱遵略, 张现周, 孙金锋   

  1. College of Physics & Information Engineering, Henan Normal University, Xinxiang 453007, China
  • 收稿日期:2008-03-18 修回日期:2008-06-09 出版日期:2008-12-20 发布日期:2008-12-20
  • 基金资助:
    Project supported by the Basic Research Program of Education Bureau of Henan Province of China (Grant No 2008A140006).

The theoretical study on the potential energy curves for X1$\varSigma$+, A1$\varPi$ and C1$\varSigma$- states of SiO molecule

Xu Guo-Liang (徐国亮), Lü Wen-Jing (吕文静), Liu Yu-Fang (刘玉芳), Zhu Zun-Lue (朱遵略), Zhang Xian-Zhou (张现周), Sun Jin-Feng (孙金锋)   

  1. College of Physics & Information Engineering, Henan Normal University, Xinxiang 453007, China
  • Received:2008-03-18 Revised:2008-06-09 Online:2008-12-20 Published:2008-12-20
  • Supported by:
    Project supported by the Basic Research Program of Education Bureau of Henan Province of China (Grant No 2008A140006).

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摘要： This paper applies the symmetry-adapted-cluster/symmetry-adapted-cluster configuration-interaction (SAC/SAC-CI) method to optimize the structures for X1∑+, A1∏ and C1∑- states of SiO molecule with the basis sets D95++, 6-311++G and 6-311++G**. Comparing the obtained results with the experiments, it gets the conclusion that the basis set 6-311++G** is most suitable for the optimal structure calculations of X1∑+, A1∏ and C1∑- states of SiO molecule. The whole potential energy curves for these electronic states are further scanned by using SAC/6-311++G** method for the ground state and SAC-CI/6-311++G** method for the excited states, then use a least square method to fit Murrell--Sorbie functions, at last the spectroscopic constants and force constants are calculated, which are in good agreement with the experimental data.

关键词: SAC/SAC-CI, SiO, potential energy function, spectroscopic constants

Abstract: This paper applies the symmetry-adapted-cluster/symmetry-adapted-cluster configuration-interaction (SAC/SAC-CI) method to optimize the structures for X1$\Sigma$+, A1$\Pi$ and C1$\Sigma$- states of SiO molecule with the basis sets D95++, 6-311++G and 6-311++G**. Comparing the obtained results with the experiments, it gets the conclusion that the basis set 6-311++G** is most suitable for the optimal structure calculations of X1$\Sigma$+, A1$\Pi$ and C1$\Sigma$- states of SiO molecule. The whole potential energy curves for these electronic states are further scanned by using SAC/6-311++G** method for the ground state and SAC-CI/6-311++G** method for the excited states, then use a least square method to fit Murrell--Sorbie functions, at last the spectroscopic constants and force constants are calculated, which are in good agreement with the experimental data.

Key words: SAC/SAC-CI, SiO, potential energy function, spectroscopic constants

中图分类号:  (Potential energy surfaces for ground electronic states)

  • 31.50.Bc
31.15.A- (Ab initio calculations) 31.50.Df (Potential energy surfaces for excited electronic states) 33.15.Mt (Rotation, vibration, and vibration-rotation constants)