DOI: 10.1063/1.1730559. LCAO Wave Functions for Hydrogen Fluoride with Hartree-Fock Atomic Orbitals

LCAO Wave Functions for Hydrogen Fluoride with Hartree-Fock Atomic Orbitals

10.1063/1.1730559

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

Accurate Hartree-Fock fluorine functions and an exponential Slater 1s hydrogen orbital have been used as basis functions in a conventional SCF LCAO—MO treatment of the HF molecule at five internuclear distances. Comparison with Hartree-Fock calculations for the isoelectronic F— and Ne systems gives a qualitative indication that a rather close approximation to the true molecular Hartree-Fock solution for HF has been achieved. Configuration interaction has been included with the restriction that the 1σ orbital remains filled. Molecular energies, dipole moments, and other molecular quantities are evaluated and compared with experimental results and with other theoretical work.

Bibliography

Karo, A. M., & Allen, L. C. (1959). LCAO Wave Functions for Hydrogen Fluoride with Hartree-Fock Atomic Orbitals. The Journal of Chemical Physics, 31(4), 968â977.

Authors 2

Arnold M. Karo (first)
Leland C. Allen (additional)

References 38 Referenced 47

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Dates

Type	When
Created	20 years, 7 months ago (Jan. 9, 2005, 8:44 a.m.)
Deposited	1 year, 6 months ago (Feb. 8, 2024, 2:11 p.m.)
Indexed	1 year, 6 months ago (Feb. 9, 2024, 10:46 a.m.)
Issued	65 years, 11 months ago (Oct. 1, 1959)
Published	65 years, 11 months ago (Oct. 1, 1959)
Published Print	65 years, 11 months ago (Oct. 1, 1959)

Funders 0

None

BibTeX

@article{Karo_1959, title={LCAO Wave Functions for Hydrogen Fluoride with Hartree-Fock Atomic Orbitals}, volume={31}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1730559}, DOI={10.1063/1.1730559}, number={4}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Karo, Arnold M. and Allen, Leland C.}, year={1959}, month=oct, pages={968–977} }

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