An ab initio study of electric properties of linear (HCN)N and (HNC)N aggregates in gas phase

We have accurately estimated the dipole moment ( μ ), the static linear polarizability α ¯ and first hyperpolarizability ( β tot and β HRS ) per unit of long linear chains of HCN and HNC molecules, using the MP2/6-311++G(2d,2p) approach. It is found for both isomers that the intermolecular interactions have a substantial impact on the first hyperpolarizability, in comparison with the corresponding monomer results. For the infinite HCN [HNC] chains, the extrapolated values for μ , α ¯ , β tot and β HRS per unit are estimated in 1.655 [2.145], 16.96 [19.42], 76.6 [134.9] and 32.4 [54.6] a.u., respectively.