Relativistic effects on nuclear magnetic shielding constants in HX and CH 3X(X=Br,l) based on the linear response within the elimination of small component approach

Mostrar todas las versiones(3)

Relativistic effects on nuclear magnetic shielding constants in HX and CH 3X, where X is either Br or I, were investigated using elimination of small component (ESC) approach. The values of σ(X) were found to affected by relativistic corrections. Large negative contributions correcting the dimagneti...

Descripción completa

Guardado en:
Detalles Bibliográficos
Autores principales: Melo, J.I., Ruiz De Azua, M.C., Giribet, C.G., Aucar, G.A., Provasi, P.F.
Formato: Artículo publishedVersion
Publicado: 2004
Materias:
Elimination of small component approach (ESC)
Magnetic molecular properties
Nuclear magnetic shielding
Random-phase approximation (RPA)
Approximation theory
Bromine compounds
Error correction
Fermi level
Iodine compounds
Kinetic energy
Magnetic fields
Magnetic moments
Mathematical operators
Paramagnetism
Technetium
Magnetic shielding
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_00219606_v121_n14_p6798_Melo
https://repositoriouba.sisbi.uba.ar/gsdl/cgi-bin/library.cgi?a=d&c=artiaex&d=paper_00219606_v121_n14_p6798_Melo_oai
Aporte de:
Repositorio Digital de la Universidad de Buenos Aires (UBA) de Universidad de Buenos Aires
id I28-R145-paper_00219606_v121_n14_p6798_Melo_oai
record_format dspace
spelling I28-R145-paper_00219606_v121_n14_p6798_Melo_oai2024-08-16 Melo, J.I. Ruiz De Azua, M.C. Giribet, C.G. Aucar, G.A. Provasi, P.F. 2004 Relativistic effects on nuclear magnetic shielding constants in HX and CH 3X, where X is either Br or I, were investigated using elimination of small component (ESC) approach. The values of σ(X) were found to affected by relativistic corrections. Large negative contributions correcting the dimagnetic terms were observed that when the effect of electron-positron rotations was included within RC-ESC approach. The results show that some overall shifts from HX to CH 3X is dominated by nonrelativistic effects. Fil:Melo, J.I. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Ruiz De Azua, M.C. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Giribet, C.G. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Aucar, G.A. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. application/pdf http://hdl.handle.net/20.500.12110/paper_00219606_v121_n14_p6798_Melo info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar J Chem Phys 2004;121(14):6798-6808 Elimination of small component approach (ESC) Magnetic molecular properties Nuclear magnetic shielding Random-phase approximation (RPA) Approximation theory Bromine compounds Error correction Fermi level Iodine compounds Kinetic energy Magnetic fields Magnetic moments Mathematical operators Paramagnetism Technetium Magnetic shielding Relativistic effects on nuclear magnetic shielding constants in HX and CH 3X(X=Br,l) based on the linear response within the elimination of small component approach info:eu-repo/semantics/article info:ar-repo/semantics/artículo info:eu-repo/semantics/publishedVersion https://repositoriouba.sisbi.uba.ar/gsdl/cgi-bin/library.cgi?a=d&c=artiaex&d=paper_00219606_v121_n14_p6798_Melo_oai
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-145
collection Repositorio Digital de la Universidad de Buenos Aires (UBA)
topic Elimination of small component approach (ESC)
Magnetic molecular properties
Nuclear magnetic shielding
Random-phase approximation (RPA)
Approximation theory
Bromine compounds
Error correction
Fermi level
Iodine compounds
Kinetic energy
Magnetic fields
Magnetic moments
Mathematical operators
Paramagnetism
Technetium
Magnetic shielding
spellingShingle Elimination of small component approach (ESC)
Magnetic molecular properties
Nuclear magnetic shielding
Random-phase approximation (RPA)
Approximation theory
Bromine compounds
Error correction
Fermi level
Iodine compounds
Kinetic energy
Magnetic fields
Magnetic moments
Mathematical operators
Paramagnetism
Technetium
Magnetic shielding
Melo, J.I.
Ruiz De Azua, M.C.
Giribet, C.G.
Aucar, G.A.
Provasi, P.F.
Relativistic effects on nuclear magnetic shielding constants in HX and CH 3X(X=Br,l) based on the linear response within the elimination of small component approach
topic_facet Elimination of small component approach (ESC)
Magnetic molecular properties
Nuclear magnetic shielding
Random-phase approximation (RPA)
Approximation theory
Bromine compounds
Error correction
Fermi level
Iodine compounds
Kinetic energy
Magnetic fields
Magnetic moments
Mathematical operators
Paramagnetism
Technetium
Magnetic shielding
description Relativistic effects on nuclear magnetic shielding constants in HX and CH 3X, where X is either Br or I, were investigated using elimination of small component (ESC) approach. The values of σ(X) were found to affected by relativistic corrections. Large negative contributions correcting the dimagnetic terms were observed that when the effect of electron-positron rotations was included within RC-ESC approach. The results show that some overall shifts from HX to CH 3X is dominated by nonrelativistic effects.
format Artículo
Artículo
publishedVersion
author Melo, J.I.
Ruiz De Azua, M.C.
Giribet, C.G.
Aucar, G.A.
Provasi, P.F.
author_facet Melo, J.I.
Ruiz De Azua, M.C.
Giribet, C.G.
Aucar, G.A.
Provasi, P.F.
author_sort Melo, J.I.
title Relativistic effects on nuclear magnetic shielding constants in HX and CH 3X(X=Br,l) based on the linear response within the elimination of small component approach
title_short Relativistic effects on nuclear magnetic shielding constants in HX and CH 3X(X=Br,l) based on the linear response within the elimination of small component approach
title_full Relativistic effects on nuclear magnetic shielding constants in HX and CH 3X(X=Br,l) based on the linear response within the elimination of small component approach
title_fullStr Relativistic effects on nuclear magnetic shielding constants in HX and CH 3X(X=Br,l) based on the linear response within the elimination of small component approach
title_full_unstemmed Relativistic effects on nuclear magnetic shielding constants in HX and CH 3X(X=Br,l) based on the linear response within the elimination of small component approach
title_sort relativistic effects on nuclear magnetic shielding constants in hx and ch 3x(x=br,l) based on the linear response within the elimination of small component approach
publishDate 2004
url http://hdl.handle.net/20.500.12110/paper_00219606_v121_n14_p6798_Melo
https://repositoriouba.sisbi.uba.ar/gsdl/cgi-bin/library.cgi?a=d&c=artiaex&d=paper_00219606_v121_n14_p6798_Melo_oai
work_keys_str_mv AT meloji relativisticeffectsonnuclearmagneticshieldingconstantsinhxandch3xxbrlbasedonthelinearresponsewithintheeliminationofsmallcomponentapproach
AT ruizdeazuamc relativisticeffectsonnuclearmagneticshieldingconstantsinhxandch3xxbrlbasedonthelinearresponsewithintheeliminationofsmallcomponentapproach
AT giribetcg relativisticeffectsonnuclearmagneticshieldingconstantsinhxandch3xxbrlbasedonthelinearresponsewithintheeliminationofsmallcomponentapproach
AT aucarga relativisticeffectsonnuclearmagneticshieldingconstantsinhxandch3xxbrlbasedonthelinearresponsewithintheeliminationofsmallcomponentapproach
AT provasipf relativisticeffectsonnuclearmagneticshieldingconstantsinhxandch3xxbrlbasedonthelinearresponsewithintheeliminationofsmallcomponentapproach
_version_ 1809356970541449216

Ejemplares similares