Static dipole polarizabilities (α) and static second hyperpolarizabilities (γ) of the rare gas atoms (He–Rn)

Abstract

Static polarizabilities, α, and static second hyperpolarizabilities, γ, of the rare gas atoms, He–Rn, are investigated employing CCSD(T) calculations and large basis sets. For the lighter atoms, He–Kr, x-aug-cc-pVXZ basis sets were employed in order to test convergence (x = s–5; X = D–6). Further basis sets were employed for He in order to investigate basis set requirements. For the heavier species, effective core potentials (ECPs) are employed, together with a large, flexible valence space. α and γ were obtained by fitting the energies to standard expressions.