DOI: 10.1063/1.1711899. Correlation Energy and Molecular Properties of Hydrogen Fluoride

Correlation Energy and Molecular Properties of Hydrogen Fluoride

10.1063/1.1711899

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

A natural-orbital—configuration-interaction calculation has been carried out on the ground state of the hydrogen fluoride molecule at the experimental equilibrium internuclear separation (1.7328 a.u.). A non-relativistic energy of −100.2577 a.u. was obtained with 39 configurations. Individual pair correlation energies totaling to over 80% of the total correlation energy were obtained by considering double excitations of each pair.

Bibliography

Bender, C. F., & Davidson, E. R. (1967). Correlation Energy and Molecular Properties of Hydrogen Fluoride. The Journal of Chemical Physics, 47(2), 360â366.

Authors 2

Charles F. Bender (first)
Ernest R. Davidson (additional)

References 7 Referenced 84

10.1063/1.1711938 / J. Chem. Phys. (1967)
10.1063/1.1732596 / J. Chem. Phys. (1962)
10.1021/j100880a036 / J. Phys. Chem. (1966)
10.1063/1.1725321 / J. Chem. Phys. (1964)
10.1063/1.1733957 / J. Chem. Phys. (1963)
10.1063/1.1726338 / J. Chem. Phys. (1964)
10.1063/1.1701520 / J. Chem. Phys. (1965)

Dates

Type	When
Created	20 years, 7 months ago (Jan. 9, 2005, 4:57 a.m.)
Deposited	1 year, 6 months ago (Feb. 8, 2024, 9:29 p.m.)
Indexed	1 year, 6 months ago (Feb. 11, 2024, 4:19 a.m.)
Issued	58 years, 1 month ago (July 15, 1967)
Published	58 years, 1 month ago (July 15, 1967)
Published Print	58 years, 1 month ago (July 15, 1967)

Funders 0

None

BibTeX

@article{Bender_1967, title={Correlation Energy and Molecular Properties of Hydrogen Fluoride}, volume={47}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1711899}, DOI={10.1063/1.1711899}, number={2}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Bender, Charles F. and Davidson, Ernest R.}, year={1967}, month=jul, pages={360–366} }

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