The theoretical study of the ground electronic states of GaX (X = F, Cl, and Br) molecules

The potential energy curves (PECs) of the ground state of GaX (X = F, Cl, and Br) molecules have been calculated using the multi-reference configuration interaction method with a large contracted basis set aug-cc-pV5Z. The ro-vibrational energy levels and spectroscopic parameters are determined and compared with the theoretical and experimental data available at present in the literature. The PECs are accurately fitted into analytical potential energy functions using the Morse long-range potential. The dipole moment functions for the molecules are also presented. The effects of the electronic shell on the energy stability of the molecules are also analyzed.