DOI: 10.1063/1.1840962. Perturbational Calculations of the Nuclear Spin—Spin Coupling Constant for the Hydrogen Fluoride Molecule

Perturbational Calculations of the Nuclear Spin—Spin Coupling Constant for the Hydrogen Fluoride Molecule

10.1063/1.1840962

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

Most of previous perturbational calculations of nuclear spin—spin coupling constants either made the mean excitation energy approximation or took account of only a few lower excited states. We have examined these approximations by including higher excited states, taking as an example the hydrogen fluoride molecule, for which several molecular-orbital wavefunctions are available. Contributions from the orbital and spin dipolar terms besides the Fermi contact term are also calculated with due regard to two-center integrals. The present results indicate that the calculated values of the coupling constant are extremely sensitive to the wavefunctions employed, and the estimates by these approximate wavefunctions available at present cannot be fully trusted as yet.

Bibliography

Kato, Y., & Saika, A. (1967). Perturbational Calculations of the Nuclear SpinâSpin Coupling Constant for the Hydrogen Fluoride Molecule. The Journal of Chemical Physics, 46(5), 1975â1981.

Authors 2

Yoshifumi Kato (first)
A. Saika (additional)

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Dates

Type	When
Created	20 years, 7 months ago (Jan. 5, 2005, 11:35 p.m.)
Deposited	1 year, 6 months ago (Feb. 8, 2024, 8:59 p.m.)
Indexed	1 year, 6 months ago (Feb. 9, 2024, 9:03 p.m.)
Issued	58 years, 6 months ago (March 1, 1967)
Published	58 years, 6 months ago (March 1, 1967)
Published Print	58 years, 6 months ago (March 1, 1967)

Funders 0

None

BibTeX

@article{Kato_1967, title={Perturbational Calculations of the Nuclear Spin—Spin Coupling Constant for the Hydrogen Fluoride Molecule}, volume={46}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1840962}, DOI={10.1063/1.1840962}, number={5}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Kato, Yoshifumi and Saika, A.}, year={1967}, month=mar, pages={1975–1981} }

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