Electric quadrupole polarizabilities of nuclear magnetic shielding in some small molecules

Computational procedures, based on (i) the Ramsey common origin approach and (ii) the continuous transformation of the origin of the quantum mechanical current density-diamagnetic zero (CTOCD-DZ), were applied at the Hartree-Fock level to determine electric quadrupole polarizabilities of nuclear mag...

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Autores principales:	Ferraro, Marta Beatriz, Caputo, María Cristina, Pagola, Gabriel Ignacio
Publicado:	2008
Materias:	Approximation theory Computational methods Current density Electric field effects Mathematical transformations Polarization Quantum theory Electric quadrupole polarizabilities Nuclear magnetic shielding Magnetic shielding
Acceso en línea:	https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v128_n4_p_Ferraro http://hdl.handle.net/20.500.12110/paper_00219606_v128_n4_p_Ferraro
Aporte de:	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

id	paper:paper_00219606_v128_n4_p_Ferraro
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spelling	paper:paper_00219606_v128_n4_p_Ferraro2023-06-08T14:44:13Z Electric quadrupole polarizabilities of nuclear magnetic shielding in some small molecules Ferraro, Marta Beatriz Caputo, María Cristina Pagola, Gabriel Ignacio Approximation theory Computational methods Current density Electric field effects Mathematical transformations Polarization Quantum theory Electric quadrupole polarizabilities Nuclear magnetic shielding Magnetic shielding Computational procedures, based on (i) the Ramsey common origin approach and (ii) the continuous transformation of the origin of the quantum mechanical current density-diamagnetic zero (CTOCD-DZ), were applied at the Hartree-Fock level to determine electric quadrupole polarizabilities of nuclear magnetic shielding for molecules in the presence of a nonuniform electric field with a uniform gradient. The quadrupole polarizabilities depend on the origin of the coordinate system, but values of the magnetic field induced at a reference nucleus, determined via the CTOCD-DZ approach, are origin independent for any calculations relying on the algebraic approximation, irrespective of size and quality of the (gaugeless) basis set employed. On the other hand, theoretical estimates of the induced magnetic field obtained by single-origin methods are translationally invariant only in the limit of complete basis sets. Calculations of electric quadrupole polarizabilities of nuclear magnetic shielding are reported for H2, HF, H2 O, N H3, and C H4 molecules. © 2008 American Institute of Physics. Fil:Ferraro, M.B. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Caputo, M.C. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Pagola, G.I. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. 2008 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v128_n4_p_Ferraro http://hdl.handle.net/20.500.12110/paper_00219606_v128_n4_p_Ferraro
institution	Universidad de Buenos Aires
institution_str	I-28
repository_str	R-134
collection	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic	Approximation theory Computational methods Current density Electric field effects Mathematical transformations Polarization Quantum theory Electric quadrupole polarizabilities Nuclear magnetic shielding Magnetic shielding
spellingShingle	Approximation theory Computational methods Current density Electric field effects Mathematical transformations Polarization Quantum theory Electric quadrupole polarizabilities Nuclear magnetic shielding Magnetic shielding Ferraro, Marta Beatriz Caputo, María Cristina Pagola, Gabriel Ignacio Electric quadrupole polarizabilities of nuclear magnetic shielding in some small molecules
topic_facet	Approximation theory Computational methods Current density Electric field effects Mathematical transformations Polarization Quantum theory Electric quadrupole polarizabilities Nuclear magnetic shielding Magnetic shielding
description	Computational procedures, based on (i) the Ramsey common origin approach and (ii) the continuous transformation of the origin of the quantum mechanical current density-diamagnetic zero (CTOCD-DZ), were applied at the Hartree-Fock level to determine electric quadrupole polarizabilities of nuclear magnetic shielding for molecules in the presence of a nonuniform electric field with a uniform gradient. The quadrupole polarizabilities depend on the origin of the coordinate system, but values of the magnetic field induced at a reference nucleus, determined via the CTOCD-DZ approach, are origin independent for any calculations relying on the algebraic approximation, irrespective of size and quality of the (gaugeless) basis set employed. On the other hand, theoretical estimates of the induced magnetic field obtained by single-origin methods are translationally invariant only in the limit of complete basis sets. Calculations of electric quadrupole polarizabilities of nuclear magnetic shielding are reported for H2, HF, H2 O, N H3, and C H4 molecules. © 2008 American Institute of Physics.
author	Ferraro, Marta Beatriz Caputo, María Cristina Pagola, Gabriel Ignacio
author_facet	Ferraro, Marta Beatriz Caputo, María Cristina Pagola, Gabriel Ignacio
author_sort	Ferraro, Marta Beatriz
title	Electric quadrupole polarizabilities of nuclear magnetic shielding in some small molecules
title_short	Electric quadrupole polarizabilities of nuclear magnetic shielding in some small molecules
title_full	Electric quadrupole polarizabilities of nuclear magnetic shielding in some small molecules
title_fullStr	Electric quadrupole polarizabilities of nuclear magnetic shielding in some small molecules
title_full_unstemmed	Electric quadrupole polarizabilities of nuclear magnetic shielding in some small molecules
title_sort	electric quadrupole polarizabilities of nuclear magnetic shielding in some small molecules
publishDate	2008
url	https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v128_n4_p_Ferraro http://hdl.handle.net/20.500.12110/paper_00219606_v128_n4_p_Ferraro
work_keys_str_mv	AT ferraromartabeatriz electricquadrupolepolarizabilitiesofnuclearmagneticshieldinginsomesmallmolecules AT caputomariacristina electricquadrupolepolarizabilitiesofnuclearmagneticshieldinginsomesmallmolecules AT pagolagabrielignacio electricquadrupolepolarizabilitiesofnuclearmagneticshieldinginsomesmallmolecules
_version_	1768543261802102784

Electric quadrupole polarizabilities of nuclear magnetic shielding in some small molecules

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