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

摘要

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 + 1) Lambda ((+ / -) )of NaBr and KBr molecules have been investigated. The spectroscopic constants T-e,R-e, omega(e),B-e, ,the dipole moment mu(e), and the dissociation energies D-e were calculated for the bound states in addition to the percentage ionic character f(ionic) 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 E-v,B-v,D-v and the abscissas of the turning points R-min and R-max 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.