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.
Received: 18 March 2008
Revised: 09 June 2008
Accepted manuscript online:
PACS:
31.50.Bc
(Potential energy surfaces for ground electronic states)
(Rotation, vibration, and vibration-rotation constants)
Fund: Project
supported by the Basic Research Program of Education Bureau of Henan
Province of China (Grant No 2008A140006).
Cite this article:
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) The theoretical study on the potential energy curves for X1$\varSigma$+, A1$\varPi$ and C1$\varSigma$- states of SiO molecule 2008 Chin. Phys. B 17 4481
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