A polarization propagator analysis of the through-space transmission of non-contact terms of FF coupling constants

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The IPPP method (inner projections of the polarization propagator) is extended to include the orbital and dipolar interactions of spin-spin coupling constants. As an example, calculations of the through-space components of FF couplings are carried out at the INDO level of approximation in fluorinate...

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Autores principales: Natiello, Mario Alberto, Scuseria, Gustavo E., Contreras, Rubén Horacio
Publicado: 1984
Acceso en línea:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00092614_v108_n6_p589_Natiello
http://hdl.handle.net/20.500.12110/paper_00092614_v108_n6_p589_Natiello
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Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id paper:paper_00092614_v108_n6_p589_Natiello
record_format dspace
spelling paper:paper_00092614_v108_n6_p589_Natiello2023-06-08T14:33:40Z A polarization propagator analysis of the through-space transmission of non-contact terms of FF coupling constants Natiello, Mario Alberto Scuseria, Gustavo E. Contreras, Rubén Horacio The IPPP method (inner projections of the polarization propagator) is extended to include the orbital and dipolar interactions of spin-spin coupling constants. As an example, calculations of the through-space components of FF couplings are carried out at the INDO level of approximation in fluorinated derivatives of cis-fluoropropene. The orbital and dipolar through-space couplings are much smaller than the Fermi contact term. However, the first one, though small, is not negligible. © 1984. Fil:Natiello, M.A. 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:Contreras, R.H. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. 1984 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00092614_v108_n6_p589_Natiello http://hdl.handle.net/20.500.12110/paper_00092614_v108_n6_p589_Natiello
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
description The IPPP method (inner projections of the polarization propagator) is extended to include the orbital and dipolar interactions of spin-spin coupling constants. As an example, calculations of the through-space components of FF couplings are carried out at the INDO level of approximation in fluorinated derivatives of cis-fluoropropene. The orbital and dipolar through-space couplings are much smaller than the Fermi contact term. However, the first one, though small, is not negligible. © 1984.
author Natiello, Mario Alberto
Scuseria, Gustavo E.
Contreras, Rubén Horacio
spellingShingle Natiello, Mario Alberto
Scuseria, Gustavo E.
Contreras, Rubén Horacio
A polarization propagator analysis of the through-space transmission of non-contact terms of FF coupling constants
author_facet Natiello, Mario Alberto
Scuseria, Gustavo E.
Contreras, Rubén Horacio
author_sort Natiello, Mario Alberto
title A polarization propagator analysis of the through-space transmission of non-contact terms of FF coupling constants
title_short A polarization propagator analysis of the through-space transmission of non-contact terms of FF coupling constants
title_full A polarization propagator analysis of the through-space transmission of non-contact terms of FF coupling constants
title_fullStr A polarization propagator analysis of the through-space transmission of non-contact terms of FF coupling constants
title_full_unstemmed A polarization propagator analysis of the through-space transmission of non-contact terms of FF coupling constants
title_sort polarization propagator analysis of the through-space transmission of non-contact terms of ff coupling constants
publishDate 1984
url https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00092614_v108_n6_p589_Natiello
http://hdl.handle.net/20.500.12110/paper_00092614_v108_n6_p589_Natiello
work_keys_str_mv AT natiellomarioalberto apolarizationpropagatoranalysisofthethroughspacetransmissionofnoncontacttermsofffcouplingconstants
AT scuseriagustavoe apolarizationpropagatoranalysisofthethroughspacetransmissionofnoncontacttermsofffcouplingconstants
AT contrerasrubenhoracio apolarizationpropagatoranalysisofthethroughspacetransmissionofnoncontacttermsofffcouplingconstants
AT natiellomarioalberto polarizationpropagatoranalysisofthethroughspacetransmissionofnoncontacttermsofffcouplingconstants
AT scuseriagustavoe polarizationpropagatoranalysisofthethroughspacetransmissionofnoncontacttermsofffcouplingconstants
AT contrerasrubenhoracio polarizationpropagatoranalysisofthethroughspacetransmissionofnoncontacttermsofffcouplingconstants
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