The polarizabilities of neon

Abstract

We have computed the static dipole polarizability, second hyperpolarizability, quadrupole polarizability and dipole-dipole-quadrupole hyperpolarizability for the Ne atom, using large Gaussian basis sets and coupled cluster wavefunctions. Correlation effects are substantial, ranging from 15% for the dipole polarizability to 40% for the second hyperpolarizability. We confirm by explicit calculation earlier hypotheses that g-type and higher angular momentum functions and core correlation effects make almost no contribution to these properties in Ne. Triplet excitations, on the other hand, are very important, accounting for as much as 25% of the correlation contribution to the second hyperpolarizability. Our best estimate of the second hyperpolarizability is 119±4 au, in good agreement with the recent calculations of Maroulis and Thakkar and the latest experimental result of Shelton. © 1989.