Electric properties of linear (LiCN)n and (LiNC)n aggregates: An ab initio study of the lithium bonding effects

We have investigated the effects of intermolecular lithium bonding on the dipole moment (μ), static linear polarizability ( α ¯ ), and first hyperpolarizability (βHRS) of linear chains of (LiCN)n and (LiNC)n (n = 2–10) at the MP2/6-311++G(2d,2p) level of perturbation theory. It is found that the lithium bonding increases the converged values for μ and α ¯ per unit, while it gives a substantial reduction for βHRS per unit (but not properly converged), as compared to the hydrogen bonding effects in the analogous HCN and HNC complexes.