Static dipole polarizabilities (alpha) and static second hyperpolarizabilities (gamma) of the rare gas atoms (He-Rn)

摘要

Static polarizabilities, alpha, and static second hyperpolarizabilities, gamma, 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. alpha and gamma were obtained by fitting the energies to standard expressions. [References: 25]