Chemical Physics Letters, Vol.612, 84-88, 2014
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 (mu), static linear polarizability ((alpha) over bar), and first hyperpolarizability (beta(HRS)) 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 mu and (alpha) over bar per unit, while it gives a substantial reduction for beta(HRS) per unit (but not properly converged), as compared to the hydrogen bonding effects in the analogous HCN and HNC complexes. (C) 2014 Elsevier B.V. All rights reserved.