Ab initio determination of the interaction hyperpolarizability for the H-bond complex NH 3 -HF

Abstract

The static dipole moment (μ₀), polarizability (α₀) and first hyperpolarizability (β₀) of the hydrogen bond complex NH₃-HF with a equivalent triple π-type hydrogen bond are investigated by means of ab initio methods at the MP2 level based on the QCISD potential energy surface. The full counterpoise (CP) method is applied in the studies of the intermolecular interaction contributions to the above properties. The first hyperpolarizability obtained is 31.76 a.u. The results of the intermolecular interaction contributions to the above properties are 26% for μ₀, -4.2% for α₀ and 10.0% for β₀.