DOI: 10.1063/1.448957. Accurate prediction of static polarizabilities and hyperpolarizabilities. A study on FH (<i>X</i> 1Σ+)

Accurate prediction of static polarizabilities and hyperpolarizabilities. A study on FH (X 1Σ+)

10.1063/1.448957

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

All the independent components of the α, β, γ, A, C, E, and B tensors were computed near the Hartree–Fock limit for the ground state of hydrogen fluoride, FH (1σ22σ23σ21πx21πy2, X 1Σ+). Higher polarizabilities were found to be strongly basis-set dependent, even when quite close to the Hartree–Fock limit. The inconsistency of the previous theroetical predictions was examined and solutions to existing problems proposed. The following values were found for the isotropy and the anisotropy of the α, β, and γ tensors (in a.u.): ᾱ=4.905, Δα=1.272, β̄=−5.9, Δβ=−7.9, γ̄=334, Δ1γ=−126, and Δ2γ=−70.

Bibliography

Bishop, D. M., & Maroulis, G. (1985). Accurate prediction of static polarizabilities and hyperpolarizabilities. A study on FH (Xâ1Î£+). The Journal of Chemical Physics, 82(5), 2380â2391.

Authors 2

David M. Bishop (first)
George Maroulis (additional)

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Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 9 a.m.)
Deposited	1 year, 6 months ago (Feb. 9, 2024, 9:59 p.m.)
Indexed	2 days, 22 hours ago (Aug. 29, 2025, 6:16 a.m.)
Issued	40 years, 6 months ago (March 1, 1985)
Published	40 years, 6 months ago (March 1, 1985)
Published Print	40 years, 6 months ago (March 1, 1985)

Funders 0

None

BibTeX

@article{Bishop_1985, title={Accurate prediction of static polarizabilities and hyperpolarizabilities. A study on FH (X 1Σ+)}, volume={82}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.448957}, DOI={10.1063/1.448957}, number={5}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Bishop, David M. and Maroulis, George}, year={1985}, month=mar, pages={2380–2391} }

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