Abstract
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 6.5 a 0, very near the equilibrium of this system, CCSD(T) calculations with a [7s5p4d1f/8s6p5d3f] basis set yield the following interaction properties: dipole moment, μ int=0.0022 ea 0, mean and anisotropy of the dipole polarizability, α int =−0.02 and Δα int=0.59 e 2 a 0 2 E h −1, mean and anisotropy of the first dipole hyperpolarizability, β int =2.0 and Δβ int=0.1 e 3 a 0 3 E h −2. The B3LYP method provides a reasonable description of the interaction properties of NeAr.
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