Calculation of the electric hypershielding at the nuclei of molecules in a strong magnetic field

The third-rank electric hypershielding at the nuclei of 14 small molecules has been evaluated at the Hartree-Fock level of accuracy, by a pointwise procedure for the geometrical derivatives of magnetic susceptibilities and by a straightforward use of its definition within the Rayleigh-Schrödinger pe...

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Detalles Bibliográficos
Autores principales: Caputo, M.C., Ferraro, M.B., Pagola, G.I., Lazzeretti, P.
Formato: JOUR
Materias:
Electric properties
Geometrical optics
Magnetic fields
Magnetic susceptibility
Molecular orientation
Perturbation techniques
Electric hypershielding
Hartree-Fock level
Homonuclear diatomics
Molecular geometry
Molecular structure
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_00219606_v126_n15_p_Caputo
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id todo:paper_00219606_v126_n15_p_Caputo
record_format dspace
spelling todo:paper_00219606_v126_n15_p_Caputo2023-10-03T14:24:12Z Calculation of the electric hypershielding at the nuclei of molecules in a strong magnetic field Caputo, M.C. Ferraro, M.B. Pagola, G.I. Lazzeretti, P. Electric properties Geometrical optics Magnetic fields Magnetic susceptibility Molecular orientation Perturbation techniques Electric hypershielding Hartree-Fock level Homonuclear diatomics Molecular geometry Molecular structure The third-rank electric hypershielding at the nuclei of 14 small molecules has been evaluated at the Hartree-Fock level of accuracy, by a pointwise procedure for the geometrical derivatives of magnetic susceptibilities and by a straightforward use of its definition within the Rayleigh-Schrödinger perturbation theory. The connection between these two quantities is provided by the Hellmann-Feynman theorem. The magnetically induced hypershielding at the nuclei accounts for distortion of molecular geometry caused by strong magnetic fields and for related changes of magnetic susceptibility. In homonuclear diatomics H2, N2, and F2, a field along the bond direction squeezes the electron cloud toward the center, determining shorter but stronger bond. It is shown that constraints for rotational and translational invariances and hypervirial theorems provide a natural criterion for Hartree-Fock quality of computed nuclear electric hypershielding. © 2007 American Institute of Physics. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_00219606_v126_n15_p_Caputo
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic Electric properties
Geometrical optics
Magnetic fields
Magnetic susceptibility
Molecular orientation
Perturbation techniques
Electric hypershielding
Hartree-Fock level
Homonuclear diatomics
Molecular geometry
Molecular structure
spellingShingle Electric properties
Geometrical optics
Magnetic fields
Magnetic susceptibility
Molecular orientation
Perturbation techniques
Electric hypershielding
Hartree-Fock level
Homonuclear diatomics
Molecular geometry
Molecular structure
Caputo, M.C.
Ferraro, M.B.
Pagola, G.I.
Lazzeretti, P.
Calculation of the electric hypershielding at the nuclei of molecules in a strong magnetic field
topic_facet Electric properties
Geometrical optics
Magnetic fields
Magnetic susceptibility
Molecular orientation
Perturbation techniques
Electric hypershielding
Hartree-Fock level
Homonuclear diatomics
Molecular geometry
Molecular structure
description The third-rank electric hypershielding at the nuclei of 14 small molecules has been evaluated at the Hartree-Fock level of accuracy, by a pointwise procedure for the geometrical derivatives of magnetic susceptibilities and by a straightforward use of its definition within the Rayleigh-Schrödinger perturbation theory. The connection between these two quantities is provided by the Hellmann-Feynman theorem. The magnetically induced hypershielding at the nuclei accounts for distortion of molecular geometry caused by strong magnetic fields and for related changes of magnetic susceptibility. In homonuclear diatomics H2, N2, and F2, a field along the bond direction squeezes the electron cloud toward the center, determining shorter but stronger bond. It is shown that constraints for rotational and translational invariances and hypervirial theorems provide a natural criterion for Hartree-Fock quality of computed nuclear electric hypershielding. © 2007 American Institute of Physics.
format JOUR
author Caputo, M.C.
Ferraro, M.B.
Pagola, G.I.
Lazzeretti, P.
author_facet Caputo, M.C.
Ferraro, M.B.
Pagola, G.I.
Lazzeretti, P.
author_sort Caputo, M.C.
title Calculation of the electric hypershielding at the nuclei of molecules in a strong magnetic field
title_short Calculation of the electric hypershielding at the nuclei of molecules in a strong magnetic field
title_full Calculation of the electric hypershielding at the nuclei of molecules in a strong magnetic field
title_fullStr Calculation of the electric hypershielding at the nuclei of molecules in a strong magnetic field
title_full_unstemmed Calculation of the electric hypershielding at the nuclei of molecules in a strong magnetic field
title_sort calculation of the electric hypershielding at the nuclei of molecules in a strong magnetic field
url http://hdl.handle.net/20.500.12110/paper_00219606_v126_n15_p_Caputo
work_keys_str_mv AT caputomc calculationoftheelectrichypershieldingatthenucleiofmoleculesinastrongmagneticfield
AT ferraromb calculationoftheelectrichypershieldingatthenucleiofmoleculesinastrongmagneticfield
AT pagolagi calculationoftheelectrichypershieldingatthenucleiofmoleculesinastrongmagneticfield
AT lazzerettip calculationoftheelectrichypershieldingatthenucleiofmoleculesinastrongmagneticfield
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