Dipole Hyperpolarizabilities of S-State Atoms and Ions in the First Two Rows

G. W.F. Drake*, M. Cohen

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

49 Scopus citations

Abstract

The Z expansion technique for calculating atomic properties has been extended to the calculation of dipole hyperpolarizabilities. The leading two terms are of order Z-10 and Z-11 in the closed-shell case and of order Z-7 and Z-8 in the open-shell case. The corresponding coefficients have been calculated exactly, and also within the uncoupled Hartree-Fock approximation. Numerical results have been obtained for the ground states of the helium, lithium, and beryllium isoelectronic sequences, and for the metastable 1S and 3S states of the helium sequence. Our Hartree-Fock values for the ground states of the helium sequence are in good agreement with those of Langhofi, Lyons, and Hurst. However, the value derived from the leading two terms of the exact Z expansion for neutral helium is about 40% lower, and even for N5+, the discrepancy is still 10%. For the other sequences, the discrepancies are much larger, extending even to the signs of the hyperpolarizabilities of the lithium and beryllium sequences. The polarizabilities of the above sequences are also included for comparison with other data to indicate the rate of convergence of the asymptotic Z expansions.

Original languageEnglish
Pages (from-to)1168-1177
Number of pages10
JournalThe Journal of Chemical Physics
Volume48
Issue number3
DOIs
StatePublished - 1968

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