Ab initio study on electronically excited states of lithium isocyanide, LiNC

Sectional view of the adiabatic potential energy surfaces of the eight low-lying 1Σ+ states of LiNC as a function of the internuclear distance, R, between the Li and N atoms, obtained by ab initio calculations. The symmetry of LiNC was maintained in C∞v with a Li-N-C linear configuration and the C-N internuclear distance at that of the equilibrium geometry (0.117 nm). The dissociation limits are shown in the figure, and the state index is shown in the inset; the marks represent the adiabatic potential energies calculated, and interpolated with solid lines as guides for eyes. The scheme shows the two dissociation channels of the ground state of Li+ (NC−) into the ion-pair fragments, Li+ and CN−, and the neutral fragments, Li and CN.