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 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.