Electronic structure and second hyperpolarizability of M(NA2)2 (M = Be, Mg, Ca; A = H, Li, Na) complexes

Abstract

The ground state structure and NLO properties of hydrazine molecule, metal diamine complex M(NH2)2 and its derivatives M(NA2)2 (M=Be, Mg, Ca and A=Li, Na) are calculated by using different DFT functionals and basis sets. The chosen species are sufficiently stable. The M(NA2)2 complexes (A=Li, Na) have rather larger magnitude of third-order response property compared to the hydrazine molecule and M(NH2)2 complexes. The sum-over-state (SOS) calculated one-photon and two-photon part of second-hyperpolarizability showed almost identical pattern of variation as obtained in the DFT calculated results. The largest second-hyperpolarizability is predicted for the complex Ca(NNa2)2.