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

作者：Cao Yun-Bin; Yang Chuan-Lu^*; Wang Mei-Shan; Ma Xiao-Guang

来源：Chinese Physics B, 2013, 22(12): 123401.

DOI：10.1088/1674-1056/22/12/123401

• potential energy curve
• analytical potential energy function
• spectroscopic parameters
• multireference interaction configuration

The potential energy curves (PECs) of the (3)Pi 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.

• 出版日期2013-12
• 单位鲁东大学