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

Soldan, Pavel, Lee, Edmond P. F. and Wright, Timothy G. (2001) Static dipole polarizabilities (?) and static second hyperpolarizabilities (?) of the rare gas atoms (He-Rn). Physical Chemistry Chemical Physics, 3 (21), 4661-4666. (doi:10.1039/b105433n).

Abstract

Static polarizabilities, ?, and static second hyperpolarizabilities, ?, 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.

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