What is the role of the complexant in the large first hyperpolarizability of sodide systems Li{[NH.sub.3]}[.sub.n]}Na (n=1-4)

The structures and large nonlinear optical (NLO) responses of model alkalides, Li{[NH.sub.3]}[.sub.n]}Na (n=1-4) were studied to explore the coordination number dependence of the NLO properties in alkalides. The results suggest that to enhance the first hyperpolarizability for alkalides, the coordination number around the cation and flexibility of the complexant must be considered.