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

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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...

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Autores principales: Melo, J.I., Ruiz De Azua, M.C., Giribet, C.G., Aucar, G.A., Provasi, P.F.
Formato: JOUR
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
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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_00219606_v121_n14_p6798_Melo2023-10-03T14:24:05Z 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 Melo, J.I. Ruiz De Azua, M.C. Giribet, C.G. Aucar, G.A. Provasi, P.F. 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, 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. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_00219606_v121_n14_p6798_Melo
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (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 JOUR
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
url http://hdl.handle.net/20.500.12110/paper_00219606_v121_n14_p6798_Melo
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