Influence of the INDO parameterization on the indirect spin–spin coupling constants as calculated by the FPT INDO method

Alterations have been introduced in the semi‐empirical INDO parameters in order to study their influence on the Fermi contact term of the indirect spin–spin coupling constants as calculated by the finite perturbation theory (FPT). For this purpose a set of molecules containing hydrogen, carbon and/o...

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Autores principales: Contreras, R.H., Engelmann, A.R., Scuseria, G.E., Facelli, J.C.
Formato: JOUR
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_00304921_v13_n2_p137_Contreras
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Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
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spelling todo:paper_00304921_v13_n2_p137_Contreras2023-10-03T14:40:35Z Influence of the INDO parameterization on the indirect spin–spin coupling constants as calculated by the FPT INDO method Contreras, R.H. Engelmann, A.R. Scuseria, G.E. Facelli, J.C. Alterations have been introduced in the semi‐empirical INDO parameters in order to study their influence on the Fermi contact term of the indirect spin–spin coupling constants as calculated by the finite perturbation theory (FPT). For this purpose a set of molecules containing hydrogen, carbon and/or fluorine has been selected. In general, most coupling constants are found to be much more sensitive than other molecular properties to small changes in the INDO parameters. This sensitivity depends strongly on the particular calculated coupling constant. In most cases the uncertainty in the INDO parameters leads to uncertainties in the coupling constants which are much greater than their experimental errors. Copyright © 1980 Heyden & Son Ltd. Fil:Contreras, R.H. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Engelmann, A.R. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Scuseria, G.E. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Facelli, J.C. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_00304921_v13_n2_p137_Contreras
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
description Alterations have been introduced in the semi‐empirical INDO parameters in order to study their influence on the Fermi contact term of the indirect spin–spin coupling constants as calculated by the finite perturbation theory (FPT). For this purpose a set of molecules containing hydrogen, carbon and/or fluorine has been selected. In general, most coupling constants are found to be much more sensitive than other molecular properties to small changes in the INDO parameters. This sensitivity depends strongly on the particular calculated coupling constant. In most cases the uncertainty in the INDO parameters leads to uncertainties in the coupling constants which are much greater than their experimental errors. Copyright © 1980 Heyden & Son Ltd.
format JOUR
author Contreras, R.H.
Engelmann, A.R.
Scuseria, G.E.
Facelli, J.C.
spellingShingle Contreras, R.H.
Engelmann, A.R.
Scuseria, G.E.
Facelli, J.C.
Influence of the INDO parameterization on the indirect spin–spin coupling constants as calculated by the FPT INDO method
author_facet Contreras, R.H.
Engelmann, A.R.
Scuseria, G.E.
Facelli, J.C.
author_sort Contreras, R.H.
title Influence of the INDO parameterization on the indirect spin–spin coupling constants as calculated by the FPT INDO method
title_short Influence of the INDO parameterization on the indirect spin–spin coupling constants as calculated by the FPT INDO method
title_full Influence of the INDO parameterization on the indirect spin–spin coupling constants as calculated by the FPT INDO method
title_fullStr Influence of the INDO parameterization on the indirect spin–spin coupling constants as calculated by the FPT INDO method
title_full_unstemmed Influence of the INDO parameterization on the indirect spin–spin coupling constants as calculated by the FPT INDO method
title_sort influence of the indo parameterization on the indirect spin–spin coupling constants as calculated by the fpt indo method
url http://hdl.handle.net/20.500.12110/paper_00304921_v13_n2_p137_Contreras
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AT scuseriage influenceoftheindoparameterizationontheindirectspinspincouplingconstantsascalculatedbythefptindomethod
AT facellijc influenceoftheindoparameterizationontheindirectspinspincouplingconstantsascalculatedbythefptindomethod
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