Relativistic effects on the nuclear magnetic shielding tensor

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A two-component theory for shielding calculations starting from a four-component Rayleigh-Schrodinger perturbation theory (RSPT) formalism is presented. Thus, a set of operators entering the RSPT expressions in terms of the Schrodinger molecular spectrum are derived by expanding such four-component...

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Autores principales: Melo, J.I., Ruiz de Azua, M.C., Giribet, C.G., Aucar, G.A., Romero, R.H.
Formato: JOUR
Materias:
Approximation theory
Differential equations
Eigenvalues and eigenfunctions
Ground state
Hamiltonians
Magnetic shielding
Matrix algebra
State space methods
Tensors
Coulomb and Breit two-body interaction operators
Fermi contact
Magnetic molecular properties
Magnetic potential
No-pair approximation
Nuclear magnetic shielding tensor
Schrodinger molecular energy
Spin-other orbit interactions
Perturbation techniques
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_00219606_v118_n2_p471_Melo
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Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id todo:paper_00219606_v118_n2_p471_Melo
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spelling todo:paper_00219606_v118_n2_p471_Melo2023-10-03T14:24:04Z Relativistic effects on the nuclear magnetic shielding tensor Melo, J.I. Ruiz de Azua, M.C. Giribet, C.G. Aucar, G.A. Romero, R.H. Approximation theory Differential equations Eigenvalues and eigenfunctions Ground state Hamiltonians Magnetic shielding Matrix algebra State space methods Tensors Coulomb and Breit two-body interaction operators Fermi contact Magnetic molecular properties Magnetic potential No-pair approximation Nuclear magnetic shielding tensor Schrodinger molecular energy Spin-other orbit interactions Perturbation techniques A two-component theory for shielding calculations starting from a four-component Rayleigh-Schrodinger perturbation theory (RSPT) formalism is presented. Thus, a set of operators entering the RSPT expressions in terms of the Schrodinger molecular spectrum are derived by expanding such four-component expression as a power series in c-1. All formal expressions are retained, without neglecting any terms in the intermediate steps of the derivation. Fil:Melo, J.I. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Ruiz de Azua, M.C. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Giribet, C.G. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Aucar, G.A. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_00219606_v118_n2_p471_Melo
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
Differential equations
Eigenvalues and eigenfunctions
Ground state
Hamiltonians
Magnetic shielding
Matrix algebra
State space methods
Tensors
Coulomb and Breit two-body interaction operators
Fermi contact
Magnetic molecular properties
Magnetic potential
No-pair approximation
Nuclear magnetic shielding tensor
Schrodinger molecular energy
Spin-other orbit interactions
Perturbation techniques
spellingShingle Approximation theory
Differential equations
Eigenvalues and eigenfunctions
Ground state
Hamiltonians
Magnetic shielding
Matrix algebra
State space methods
Tensors
Coulomb and Breit two-body interaction operators
Fermi contact
Magnetic molecular properties
Magnetic potential
No-pair approximation
Nuclear magnetic shielding tensor
Schrodinger molecular energy
Spin-other orbit interactions
Perturbation techniques
Melo, J.I.
Ruiz de Azua, M.C.
Giribet, C.G.
Aucar, G.A.
Romero, R.H.
Relativistic effects on the nuclear magnetic shielding tensor
topic_facet Approximation theory
Differential equations
Eigenvalues and eigenfunctions
Ground state
Hamiltonians
Magnetic shielding
Matrix algebra
State space methods
Tensors
Coulomb and Breit two-body interaction operators
Fermi contact
Magnetic molecular properties
Magnetic potential
No-pair approximation
Nuclear magnetic shielding tensor
Schrodinger molecular energy
Spin-other orbit interactions
Perturbation techniques
description A two-component theory for shielding calculations starting from a four-component Rayleigh-Schrodinger perturbation theory (RSPT) formalism is presented. Thus, a set of operators entering the RSPT expressions in terms of the Schrodinger molecular spectrum are derived by expanding such four-component expression as a power series in c-1. All formal expressions are retained, without neglecting any terms in the intermediate steps of the derivation.
format JOUR
author Melo, J.I.
Ruiz de Azua, M.C.
Giribet, C.G.
Aucar, G.A.
Romero, R.H.
author_facet Melo, J.I.
Ruiz de Azua, M.C.
Giribet, C.G.
Aucar, G.A.
Romero, R.H.
author_sort Melo, J.I.
title Relativistic effects on the nuclear magnetic shielding tensor
title_short Relativistic effects on the nuclear magnetic shielding tensor
title_full Relativistic effects on the nuclear magnetic shielding tensor
title_fullStr Relativistic effects on the nuclear magnetic shielding tensor
title_full_unstemmed Relativistic effects on the nuclear magnetic shielding tensor
title_sort relativistic effects on the nuclear magnetic shielding tensor
url http://hdl.handle.net/20.500.12110/paper_00219606_v118_n2_p471_Melo
work_keys_str_mv AT meloji relativisticeffectsonthenuclearmagneticshieldingtensor
AT ruizdeazuamc relativisticeffectsonthenuclearmagneticshieldingtensor
AT giribetcg relativisticeffectsonthenuclearmagneticshieldingtensor
AT aucarga relativisticeffectsonthenuclearmagneticshieldingtensor
AT romerorh relativisticeffectsonthenuclearmagneticshieldingtensor
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