Electric quadrupole polarizabilities of nuclear magnetic shielding in some small molecules

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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, M.B., Caputo, M.C., Pagola, G.I., Lazzeretti, P.
Formato: Artículo publishedVersion
Lenguaje:Inglés
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:http://hdl.handle.net/20.500.12110/paper_00219606_v128_n4_p_Ferraro
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Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
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spelling paperaa:paper_00219606_v128_n4_p_Ferraro2023-06-12T16:43:18Z Electric quadrupole polarizabilities of nuclear magnetic shielding in some small molecules J Chem Phys 2008;128(4) Ferraro, M.B. Caputo, M.C. Pagola, G.I. Lazzeretti, P. 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 info:eu-repo/semantics/article info:ar-repo/semantics/artículo info:eu-repo/semantics/publishedVersion application/pdf eng info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar 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)
language Inglés
orig_language_str_mv eng
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, M.B.
Caputo, M.C.
Pagola, G.I.
Lazzeretti, P.
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.
format Artículo
Artículo
publishedVersion
author Ferraro, M.B.
Caputo, M.C.
Pagola, G.I.
Lazzeretti, P.
author_facet Ferraro, M.B.
Caputo, M.C.
Pagola, G.I.
Lazzeretti, P.
author_sort Ferraro, M.B.
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 http://hdl.handle.net/20.500.12110/paper_00219606_v128_n4_p_Ferraro
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AT caputomc electricquadrupolepolarizabilitiesofnuclearmagneticshieldinginsomesmallmolecules
AT pagolagi electricquadrupolepolarizabilitiesofnuclearmagneticshieldinginsomesmallmolecules
AT lazzerettip electricquadrupolepolarizabilitiesofnuclearmagneticshieldinginsomesmallmolecules
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