Ab-initio adiabatic investigation of electronic states of the AgLi molecule below the Ag−Li⁺ ionic limit

An adiabatic study of the AgLi molecule was performed, with focus on the electronic states 12^1,3Σ⁺ 8^1,3Π and 2^1,3Δ below the ionic limit of Ag⁻Li⁺. Using an ab-initio method incorporating non-empirical pseudo-potentials and core polarization potentials, potential energy curves, spectroscopic parameters (R_e, D_e, T_e, T_ev, ω_e, ω_eχ_e, and B_e), vibrational level spacings, along with transition and permanent electric dipole moments, were determined. The results align closely with previously published data, thereby confirming their accuracy. A particularly noteworthy finding was the identification of an ionic state exhibiting a (−1/R) behavior in the ¹Σ⁺ symmetry. Analysis of the permanent dipole moments revealed an ionic character driven by Ag⁻Li⁺ charge transfer within the singlet sigma states. This molecule has wide-ranging potential applications in physics and molecular science. The derived parameters could play a key role in future experimental research.