The use of inner projections of the polarization propagator to study different contributions to the magnetic shielding tensor. I. Proton deshielding by steric compression

A new method for studying different contributions to the magnetic shielding tensor is proposed. These contributions come from different molecular fragments, which are defined through a localization procedure. They are obtained by means of inner projections of the polarization propagator onto the sub...

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Autores principales: Ferraro, Marta Beatriz, Contreras, Rubén Horacio
Publicado: 1986
Acceso en línea:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00207608_v30_n1_p77_Ferraro
http://hdl.handle.net/20.500.12110/paper_00207608_v30_n1_p77_Ferraro
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Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
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spelling paper:paper_00207608_v30_n1_p77_Ferraro2023-06-08T14:41:38Z The use of inner projections of the polarization propagator to study different contributions to the magnetic shielding tensor. I. Proton deshielding by steric compression Ferraro, Marta Beatriz Contreras, Rubén Horacio A new method for studying different contributions to the magnetic shielding tensor is proposed. These contributions come from different molecular fragments, which are defined through a localization procedure. They are obtained by means of inner projections of the polarization propagator onto the subspace defined by the chosen molecular fragment. To illustrate the utility of this method, results are presented for the proton desheilding effect of steric crowding. Different degrees of approximation both in the polarization propagator formalism and in the ground state wave function can be used. Results presented in this paper were obtained at the INDO level, within the CHF scheme. Good agreement with experimental values is obtained. Copyright © 1986 John Wiley & Sons, Inc. Fil:Ferraro, M.B. 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. 1986 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00207608_v30_n1_p77_Ferraro http://hdl.handle.net/20.500.12110/paper_00207608_v30_n1_p77_Ferraro
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 studying different contributions to the magnetic shielding tensor is proposed. These contributions come from different molecular fragments, which are defined through a localization procedure. They are obtained by means of inner projections of the polarization propagator onto the subspace defined by the chosen molecular fragment. To illustrate the utility of this method, results are presented for the proton desheilding effect of steric crowding. Different degrees of approximation both in the polarization propagator formalism and in the ground state wave function can be used. Results presented in this paper were obtained at the INDO level, within the CHF scheme. Good agreement with experimental values is obtained. Copyright © 1986 John Wiley & Sons, Inc.
author Ferraro, Marta Beatriz
Contreras, Rubén Horacio
spellingShingle Ferraro, Marta Beatriz
Contreras, Rubén Horacio
The use of inner projections of the polarization propagator to study different contributions to the magnetic shielding tensor. I. Proton deshielding by steric compression
author_facet Ferraro, Marta Beatriz
Contreras, Rubén Horacio
author_sort Ferraro, Marta Beatriz
title The use of inner projections of the polarization propagator to study different contributions to the magnetic shielding tensor. I. Proton deshielding by steric compression
title_short The use of inner projections of the polarization propagator to study different contributions to the magnetic shielding tensor. I. Proton deshielding by steric compression
title_full The use of inner projections of the polarization propagator to study different contributions to the magnetic shielding tensor. I. Proton deshielding by steric compression
title_fullStr The use of inner projections of the polarization propagator to study different contributions to the magnetic shielding tensor. I. Proton deshielding by steric compression
title_full_unstemmed The use of inner projections of the polarization propagator to study different contributions to the magnetic shielding tensor. I. Proton deshielding by steric compression
title_sort use of inner projections of the polarization propagator to study different contributions to the magnetic shielding tensor. i. proton deshielding by steric compression
publishDate 1986
url https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00207608_v30_n1_p77_Ferraro
http://hdl.handle.net/20.500.12110/paper_00207608_v30_n1_p77_Ferraro
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