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Hyperfine Structure Constants for Diatomic Molecules



I Tupitsyn, Svetlana A. Kotochigova


The contact term Ac of magnetic hyperfine parameters as a function of internuclear distance R was computed, using the all-electron Valence-Bond method, Hartzee-Fock atomic basis set and configuration-interaction wave functions. Parameters were calculated for 2II state of OH and ^1^[Sigma} state of AgH+ molecules and were found to be within 1% of the accurate experimental values.
Journal of Research (NIST JRES) -
103 No. 2


AgH+ molecule, diatomic molecules, Fermi contact term, hyperfine structure, OH molecule, valence-bond method


Tupitsyn, I. and Kotochigova, S. (1998), Hyperfine Structure Constants for Diatomic Molecules, Journal of Research (NIST JRES), National Institute of Standards and Technology, Gaithersburg, MD (Accessed May 26, 2024)


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Created February 28, 1998, Updated October 12, 2021