Theoretical study of the magnetic properties of water molecules in non-uniform magnetic fields

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The interaction Hamiltonian within the Bloch gauge for the potentials of the electromagnetic field has been used to define electromagnetic multipole moment operators and operators for the magnetic field of electrons acting on the nuclei of a molecule. Perturbation theory has been applied to evaluate...

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Autores principales: Caputo, María Cristina, Ferraro, Marta Beatriz
Publicado: 1994
Acceso en línea:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_01661280_v305_nC_p89_Caputo
http://hdl.handle.net/20.500.12110/paper_01661280_v305_nC_p89_Caputo
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Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
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spelling paper:paper_01661280_v305_nC_p89_Caputo2023-06-08T15:15:15Z Theoretical study of the magnetic properties of water molecules in non-uniform magnetic fields Caputo, María Cristina Ferraro, Marta Beatriz The interaction Hamiltonian within the Bloch gauge for the potentials of the electromagnetic field has been used to define electromagnetic multipole moment operators and operators for the magnetic field of electrons acting on the nuclei of a molecule. Perturbation theory has been applied to evaluate the induced electronic moments and magnetic field at the nuclei. Multipole magnetic susceptibility and nuclear magnetic shielding tensors have been defined to describe the contributions arising in non-uniform magnetic fields, and their origin dependence has been analyzed. Extended numerical tests on the water molecule in a static, non-uniform magnetic field have been carried out, using the random-phase approximation within the framework of accurate Hartree-Fock zero-order wavefunctions. © 1994. Fil:Caputo, M.C. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Ferraro, M.B. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. 1994 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_01661280_v305_nC_p89_Caputo http://hdl.handle.net/20.500.12110/paper_01661280_v305_nC_p89_Caputo
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
description The interaction Hamiltonian within the Bloch gauge for the potentials of the electromagnetic field has been used to define electromagnetic multipole moment operators and operators for the magnetic field of electrons acting on the nuclei of a molecule. Perturbation theory has been applied to evaluate the induced electronic moments and magnetic field at the nuclei. Multipole magnetic susceptibility and nuclear magnetic shielding tensors have been defined to describe the contributions arising in non-uniform magnetic fields, and their origin dependence has been analyzed. Extended numerical tests on the water molecule in a static, non-uniform magnetic field have been carried out, using the random-phase approximation within the framework of accurate Hartree-Fock zero-order wavefunctions. © 1994.
author Caputo, María Cristina
Ferraro, Marta Beatriz
spellingShingle Caputo, María Cristina
Ferraro, Marta Beatriz
Theoretical study of the magnetic properties of water molecules in non-uniform magnetic fields
author_facet Caputo, María Cristina
Ferraro, Marta Beatriz
author_sort Caputo, María Cristina
title Theoretical study of the magnetic properties of water molecules in non-uniform magnetic fields
title_short Theoretical study of the magnetic properties of water molecules in non-uniform magnetic fields
title_full Theoretical study of the magnetic properties of water molecules in non-uniform magnetic fields
title_fullStr Theoretical study of the magnetic properties of water molecules in non-uniform magnetic fields
title_full_unstemmed Theoretical study of the magnetic properties of water molecules in non-uniform magnetic fields
title_sort theoretical study of the magnetic properties of water molecules in non-uniform magnetic fields
publishDate 1994
url https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_01661280_v305_nC_p89_Caputo
http://hdl.handle.net/20.500.12110/paper_01661280_v305_nC_p89_Caputo
work_keys_str_mv AT caputomariacristina theoreticalstudyofthemagneticpropertiesofwatermoleculesinnonuniformmagneticfields
AT ferraromartabeatriz theoreticalstudyofthemagneticpropertiesofwatermoleculesinnonuniformmagneticfields
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