Hyperfine Structure Constants for Diatomic Molecules

The multiconfiguration valence-bond method (VB) is applied to diatomic molecules using the Hartree-Fock (HF) atomic basis set. The hyperfine constant, Fermi contact term, is computed as a function of the interatomic separation for the X(2)∏ ground state of (17)OH and X(1)∑ ground state of (107)AgH(+...

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Detalles Bibliográficos
Autores principales: Tupitsyn, I., Kotochigova, S.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: [Gaithersburg, MD] : U.S. Dept. of Commerce, National Institute of Standards and Technology 1998
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4890948/
https://www.ncbi.nlm.nih.gov/pubmed/28009357
http://dx.doi.org/10.6028/jres.103.014
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author Tupitsyn, I.
Kotochigova, S.
author_facet Tupitsyn, I.
Kotochigova, S.
author_sort Tupitsyn, I.
collection PubMed
description The multiconfiguration valence-bond method (VB) is applied to diatomic molecules using the Hartree-Fock (HF) atomic basis set. The hyperfine constant, Fermi contact term, is computed as a function of the interatomic separation for the X(2)∏ ground state of (17)OH and X(1)∑ ground state of (107)AgH(+) molecules. This study leads to a number of conclusions about the influence of correlation and polarization effects on the hyperfine structure of hydrogenic molecules. The calculated values of the Fermi contact term are found to agree within 1 % of the experimental values wherever available.
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spelling pubmed-48909482016-12-22 Hyperfine Structure Constants for Diatomic Molecules Tupitsyn, I. Kotochigova, S. J Res Natl Inst Stand Technol Article The multiconfiguration valence-bond method (VB) is applied to diatomic molecules using the Hartree-Fock (HF) atomic basis set. The hyperfine constant, Fermi contact term, is computed as a function of the interatomic separation for the X(2)∏ ground state of (17)OH and X(1)∑ ground state of (107)AgH(+) molecules. This study leads to a number of conclusions about the influence of correlation and polarization effects on the hyperfine structure of hydrogenic molecules. The calculated values of the Fermi contact term are found to agree within 1 % of the experimental values wherever available. [Gaithersburg, MD] : U.S. Dept. of Commerce, National Institute of Standards and Technology 1998 1998-04-01 /pmc/articles/PMC4890948/ /pubmed/28009357 http://dx.doi.org/10.6028/jres.103.014 Text en https://creativecommons.org/publicdomain/zero/1.0/ The Journal of Research of the National Institute of Standards and Technology is a publication of the U.S. Government. The papers are in the public domain and are not subject to copyright in the United States. Articles from J Res may contain photographs or illustrations copyrighted by other commercial organizations or individuals that may not be used without obtaining prior approval from the holder of the copyright.
spellingShingle Article
Tupitsyn, I.
Kotochigova, S.
Hyperfine Structure Constants for Diatomic Molecules
title Hyperfine Structure Constants for Diatomic Molecules
title_full Hyperfine Structure Constants for Diatomic Molecules
title_fullStr Hyperfine Structure Constants for Diatomic Molecules
title_full_unstemmed Hyperfine Structure Constants for Diatomic Molecules
title_short Hyperfine Structure Constants for Diatomic Molecules
title_sort hyperfine structure constants for diatomic molecules
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4890948/
https://www.ncbi.nlm.nih.gov/pubmed/28009357
http://dx.doi.org/10.6028/jres.103.014
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