Theoretical study of potential energy curves and spectral properties of the low-exited electronic state of NaK⁺

This paper has calculated the potential energy curves of the ground state and electronically excited state of NaK + ions using the high-precision MRCI+Q method by solving the nuclear Schrödinger equation, and fitted the bound state, including the equilibrium position ( R e ), the adiabatic excitation energy ( T e ), the vibrational constants ( ω e and ω e χ e ), the rotation constant ( B e ), and the dissociation energy ( D e ), including spectroscopic constant information. Our spectral constants calculations were in good agreement with previous experimental and theoretical studies. Our theoretical results will be instructive for the study of the spectroscopic properties of NaK + .