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

Abstract

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.