Calculation of the fourth-rank nuclear magnetic hypershielding of some small molecules

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A computational scheme has been implemented to evaluate magnetic hypershielding at the nuclei of a molecule in the presence of an external spatially uniform, time-independent magnetic field, accounting for cubic response contributions via Rayleigh-Schrödinger perturbation theory. Numerical estimates...

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Detalles Bibliográficos
Autores principales: Pagola, Gabriel Ignacio, Caputo, María Cristina, Ferraro, Marta Beatriz
Publicado: 2006
Materias:
Convergence of numerical methods
Magnetic fields
Parameter estimation
Perturbation techniques
Tensors
Coordinate systems
Gaugeless basis sets
Nuclear magnetic hypershielding
Rayleigh-Schrodinger perturbation theory
Magnetic shielding
Acceso en línea:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_10502947_v74_n2_p_Pagola
http://hdl.handle.net/20.500.12110/paper_10502947_v74_n2_p_Pagola
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id paper:paper_10502947_v74_n2_p_Pagola
record_format dspace
spelling paper:paper_10502947_v74_n2_p_Pagola2023-06-08T16:02:22Z Calculation of the fourth-rank nuclear magnetic hypershielding of some small molecules Pagola, Gabriel Ignacio Caputo, María Cristina Ferraro, Marta Beatriz Convergence of numerical methods Magnetic fields Parameter estimation Perturbation techniques Tensors Coordinate systems Gaugeless basis sets Nuclear magnetic hypershielding Rayleigh-Schrodinger perturbation theory Magnetic shielding A computational scheme has been implemented to evaluate magnetic hypershielding at the nuclei of a molecule in the presence of an external spatially uniform, time-independent magnetic field, accounting for cubic response contributions via Rayleigh-Schrödinger perturbation theory. Numerical estimates have been obtained for hydrogen and heavier atoms in H2, HF, H2 O, N H3, and C H4 molecules at the coupled Hartree-Fock level of accuracy within the conventional common-origin approach. Gaugeless basis sets of increasing size and flexibility have been employed in a numerical test, to estimate the degree of convergence of theoretical tensor components. A further test for convergence has been carried out by evaluating properties for two different coordinate systems. © 2006 The American Physical Society. Fil:Pagola, G.I. 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:Ferraro, M.B. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. 2006 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_10502947_v74_n2_p_Pagola http://hdl.handle.net/20.500.12110/paper_10502947_v74_n2_p_Pagola
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic Convergence of numerical methods
Magnetic fields
Parameter estimation
Perturbation techniques
Tensors
Coordinate systems
Gaugeless basis sets
Nuclear magnetic hypershielding
Rayleigh-Schrodinger perturbation theory
Magnetic shielding
spellingShingle Convergence of numerical methods
Magnetic fields
Parameter estimation
Perturbation techniques
Tensors
Coordinate systems
Gaugeless basis sets
Nuclear magnetic hypershielding
Rayleigh-Schrodinger perturbation theory
Magnetic shielding
Pagola, Gabriel Ignacio
Caputo, María Cristina
Ferraro, Marta Beatriz
Calculation of the fourth-rank nuclear magnetic hypershielding of some small molecules
topic_facet Convergence of numerical methods
Magnetic fields
Parameter estimation
Perturbation techniques
Tensors
Coordinate systems
Gaugeless basis sets
Nuclear magnetic hypershielding
Rayleigh-Schrodinger perturbation theory
Magnetic shielding
description A computational scheme has been implemented to evaluate magnetic hypershielding at the nuclei of a molecule in the presence of an external spatially uniform, time-independent magnetic field, accounting for cubic response contributions via Rayleigh-Schrödinger perturbation theory. Numerical estimates have been obtained for hydrogen and heavier atoms in H2, HF, H2 O, N H3, and C H4 molecules at the coupled Hartree-Fock level of accuracy within the conventional common-origin approach. Gaugeless basis sets of increasing size and flexibility have been employed in a numerical test, to estimate the degree of convergence of theoretical tensor components. A further test for convergence has been carried out by evaluating properties for two different coordinate systems. © 2006 The American Physical Society.
author Pagola, Gabriel Ignacio
Caputo, María Cristina
Ferraro, Marta Beatriz
author_facet Pagola, Gabriel Ignacio
Caputo, María Cristina
Ferraro, Marta Beatriz
author_sort Pagola, Gabriel Ignacio
title Calculation of the fourth-rank nuclear magnetic hypershielding of some small molecules
title_short Calculation of the fourth-rank nuclear magnetic hypershielding of some small molecules
title_full Calculation of the fourth-rank nuclear magnetic hypershielding of some small molecules
title_fullStr Calculation of the fourth-rank nuclear magnetic hypershielding of some small molecules
title_full_unstemmed Calculation of the fourth-rank nuclear magnetic hypershielding of some small molecules
title_sort calculation of the fourth-rank nuclear magnetic hypershielding of some small molecules
publishDate 2006
url https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_10502947_v74_n2_p_Pagola
http://hdl.handle.net/20.500.12110/paper_10502947_v74_n2_p_Pagola
work_keys_str_mv AT pagolagabrielignacio calculationofthefourthranknuclearmagnetichypershieldingofsomesmallmolecules
AT caputomariacristina calculationofthefourthranknuclearmagnetichypershieldingofsomesmallmolecules
AT ferraromartabeatriz calculationofthefourthranknuclearmagnetichypershieldingofsomesmallmolecules
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