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

作　　者：曹云斌 杨传路 王美山 马晓光 

机构地区：[1]School of Physics and Optoelectronics Engineering, Ludong University

出　　处：《Chinese Physics B》2013年第12期221-224,共4页中国物理B（英文版）

基　　金：Project supported by the National Natural Science Foundation of China(Grant Nos.11174117 and 10974078);the Program for Scientific Research Innova-tion Team in Colleges and Universities of Shandong Province,China

摘　　要：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.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.

关 键 词：potential energy curve analytical potential energy function spectroscopic parameters multi-reference interaction configuration 

分 类 号：O561[理学—原子与分子物理]