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The polarizabilities of neon

✍ Scribed by Peter R. Taylor; Timothy J. Lee; Julia E. Rice; Jan Almlöf

Publisher
Elsevier Science
Year
1989
Tongue
English
Weight
616 KB
Volume
163
Category
Article
ISSN
0009-2614

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✦ Synopsis

We have computed the static dipole polarizability, second hyperpolarizability, quadrupole polarizability and dipole-dipolequadrupole 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. Triple 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 f 4 au, in good agreement with the recent calculations of Maroulis and Thakkar and the latest experimental result of Shelton.

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