The theoretical study on the potential energy curves for X1Σ+, A1Ⅱ and C1Σ- states of SiO molecule

• 来源期刊: 中国物理B(英文版)
• 关键词: SAC/SAC-CI SiO potential energy function spectroscopic constants
• 年，卷（期）: 2008,（12）
• 页码范围: 4481-4484
• 页数: 4页
• 语种: 英文

摘要

This paper applies the symmetry-adapted-cluster/symmetry-adapted-cluster configuration-interaction (SAC/SAC-CI) method to optimize the structures for X1Σ+, A1Ⅱ and C1 Σ- 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 X1Σ+,A1Ⅱ and C1Σ- 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.