Interaction induced (hyper)polarizability in Ne⋯Ar

We report interaction dipole moment and (hyper)polarizability calculations for the NeAr diatom. Our values are extracted from finite-field Møller–Plesset, coupled cluster and density functional theory calculations. At an internuclear separation of 6.5a0, very near the equilibrium of this system, CCSD(T) calculations with a [7s5p4d1f/8s6p5d3f] basis set yield the following interaction properties: dipole moment, μint=0.0022ea0, mean and anisotropy of the dipole polarizability, αint=−0.02 and Δαint=0.59e2a02Eh−1, mean and anisotropy of the first dipole hyperpolarizability, βint=2.0 and Δβint=0.1e3a03Eh−2. The B3LYP method provides a reasonable description of the interaction properties of NeAr.