Electronic structure with the calculation of the rovibrational, and dipole moments of the electronic states of the NaBr and KBr molecules

Abstract

Due to the lack of the electronic structure of NaBr and KBr diatomic molecules, a systematic investigation of the electronic structure of these molecules was performed using ab initio CASSCF/(MRCI + Q) calculations. The adiabatic potential energy curves of the low-lying singlet and triplet electronic states in the representation 2s+1Ʌ(+/−) of NaBr and KBr molecules have been investigated. The spectroscopic constants Te, Re, ωe, Be, αe, the dipole moment µe, and the dissociation energies De were calculated for the bound states in addition to the percentage ionic character fionic around the equilibrium position of two electronic states. Moreover, the static and the transition dipole moment curves have been calculated. The nuclear motion study has been performed using the canonical functions approach that allowed the determination of various rovibrational constants Ev, Bv, Dv and the abscissas of the turning points Rmin and Rmax for the investigated bound states. The investigated data are in a very good agreement with those given in literature. These results provide effective routes for many industrial applications and for the formation of cold alkali halide molecules in the low-lying vibrational states via experimental techniques.