Potential energy curve study on the ^3Π electronic states of GaX （X=F, Cl, and Br） molecules

The potential energy curves （PECs） of the 3Π states of GaX （X=F, Cl, and Br） molecules are calculated using the multireference configuration interaction method with a large contracted basis set aug-cc-pV5Z. The PECs are accurately fitted to analytical potential energy functions （APEFs） using the Mur...

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Bibliographic Details
Published in中国物理B：英文版 no. 12; pp. 221 - 224
Main Author 曹云斌 杨传路 王美山 马晓光
Format Journal Article
LanguageEnglish
Published 2013
Subjects
光谱参数
分子
分析势能函数
势能曲线
电子态
组态相互作用
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Summary:The potential energy curves （PECs） of the 3Π states of GaX （X=F, Cl, and Br） molecules are calculated using the multireference configuration interaction method with a large contracted basis set aug-cc-pV5Z. The PECs are accurately fitted to analytical potential energy functions （APEFs） using the Murrell–Sorbie potential function. The spectroscopic parameters for the states are determined using the obtained APEFs, and compared with the theoretical and experimental data available presently in the literature.
Bibliography:11-5639/O4
potential energy curve analytical potential energy function spectroscopic parameters multi-reference interaction configuration
The potential energy curves （PECs） of the 3Π states of GaX （X=F, Cl, and Br） molecules are calculated using the multireference configuration interaction method with a large contracted basis set aug-cc-pV5Z. The PECs are accurately fitted to analytical potential energy functions （APEFs） using the Murrell–Sorbie potential function. The spectroscopic parameters for the states are determined using the obtained APEFs, and compared with the theoretical and experimental data available presently in the literature.
Cao Yun-Bin, Yang Chuan-Lu, Wang Mei-Shan, Ma Xiao-Guang （School of Physics and Optoelectronics Engineering, Ludong University, Yantai 264025, China）
ISSN:1674-1056
2058-3834