Transmission mechanisms of spin–spin coupling constants within the CHF approximation: Their study using inner projections of the polarization propagator

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A new method for separating differently transmitted components of spin–spin coupling constants is introduced which is suitable when couplings are calculated using the coupled Hartree–Fock (CHF) approximation via the polarization propagator. Contributions transmitted through different electronic subs...

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Autores principales:	Engelmann, A.R., Contreras, R.H.
Formato:	JOUR
Acceso en línea:	http://hdl.handle.net/20.500.12110/paper_00207608_v23_n3_p1033_Engelmann
Aporte de:	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

id	todo:paper_00207608_v23_n3_p1033_Engelmann
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spelling	todo:paper_00207608_v23_n3_p1033_Engelmann2023-10-03T14:18:54Z Transmission mechanisms of spin–spin coupling constants within the CHF approximation: Their study using inner projections of the polarization propagator Engelmann, A.R. Contreras, R.H. A new method for separating differently transmitted components of spin–spin coupling constants is introduced which is suitable when couplings are calculated using the coupled Hartree–Fock (CHF) approximation via the polarization propagator. Contributions transmitted through different electronic subsystems are found choosing different subsets of orbitals with their corresponding virtual spaces for their description. Examples for two different channels of transmission are given, which are very well known among NMR spectroscopists, namely, components trasmitted via π‐electron systems, and “through‐space” interactions. In the first case a set of canonical orbitals is chosen, while in the latter noncanonical ones are used. For both cases, numerical results are given within the INDO approximation. These results are compared with others obtained previously by means of the partially restricted molecular orbitals approach. The possibility of using this method of inner projections of the polarization propagator in decomposing other second orther properties is suggested. Copyright © 1983 John Wiley & Sons, Inc. Fil:Engelmann, A.R. 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. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_00207608_v23_n3_p1033_Engelmann
institution	Universidad de Buenos Aires
institution_str	I-28
repository_str	R-134
collection	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
description	A new method for separating differently transmitted components of spin–spin coupling constants is introduced which is suitable when couplings are calculated using the coupled Hartree–Fock (CHF) approximation via the polarization propagator. Contributions transmitted through different electronic subsystems are found choosing different subsets of orbitals with their corresponding virtual spaces for their description. Examples for two different channels of transmission are given, which are very well known among NMR spectroscopists, namely, components trasmitted via π‐electron systems, and “through‐space” interactions. In the first case a set of canonical orbitals is chosen, while in the latter noncanonical ones are used. For both cases, numerical results are given within the INDO approximation. These results are compared with others obtained previously by means of the partially restricted molecular orbitals approach. The possibility of using this method of inner projections of the polarization propagator in decomposing other second orther properties is suggested. Copyright © 1983 John Wiley & Sons, Inc.
format	JOUR
author	Engelmann, A.R. Contreras, R.H.
spellingShingle	Engelmann, A.R. Contreras, R.H. Transmission mechanisms of spin–spin coupling constants within the CHF approximation: Their study using inner projections of the polarization propagator
author_facet	Engelmann, A.R. Contreras, R.H.
author_sort	Engelmann, A.R.
title	Transmission mechanisms of spin–spin coupling constants within the CHF approximation: Their study using inner projections of the polarization propagator
title_short	Transmission mechanisms of spin–spin coupling constants within the CHF approximation: Their study using inner projections of the polarization propagator
title_full	Transmission mechanisms of spin–spin coupling constants within the CHF approximation: Their study using inner projections of the polarization propagator
title_fullStr	Transmission mechanisms of spin–spin coupling constants within the CHF approximation: Their study using inner projections of the polarization propagator
title_full_unstemmed	Transmission mechanisms of spin–spin coupling constants within the CHF approximation: Their study using inner projections of the polarization propagator
title_sort	transmission mechanisms of spin–spin coupling constants within the chf approximation: their study using inner projections of the polarization propagator
url	http://hdl.handle.net/20.500.12110/paper_00207608_v23_n3_p1033_Engelmann
work_keys_str_mv	AT engelmannar transmissionmechanismsofspinspincouplingconstantswithinthechfapproximationtheirstudyusinginnerprojectionsofthepolarizationpropagator AT contrerasrh transmissionmechanismsofspinspincouplingconstantswithinthechfapproximationtheirstudyusinginnerprojectionsofthepolarizationpropagator
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Transmission mechanisms of spin–spin coupling constants within the CHF approximation: Their study using inner projections of the polarization propagator

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