Relativistic effects on the nuclear magnetic shielding tensor

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, Juan Ignacio, Ruiz de Azúa, Martín César, Giribet, Claudia Gloria, Aucar, Gustavo A.
Publicado: 2003
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:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v118_n2_p471_Melo
http://hdl.handle.net/20.500.12110/paper_00219606_v118_n2_p471_Melo
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id paper:paper_00219606_v118_n2_p471_Melo
record_format dspace
spelling paper:paper_00219606_v118_n2_p471_Melo2023-06-08T14:44:06Z Relativistic effects on the nuclear magnetic shielding tensor Melo, Juan Ignacio Ruiz de Azúa, Martín César Giribet, Claudia Gloria Aucar, Gustavo A. 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. 2003 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v118_n2_p471_Melo 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, Juan Ignacio
Ruiz de Azúa, Martín César
Giribet, Claudia Gloria
Aucar, Gustavo A.
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.
author Melo, Juan Ignacio
Ruiz de Azúa, Martín César
Giribet, Claudia Gloria
Aucar, Gustavo A.
author_facet Melo, Juan Ignacio
Ruiz de Azúa, Martín César
Giribet, Claudia Gloria
Aucar, Gustavo A.
author_sort Melo, Juan Ignacio
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
publishDate 2003
url https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v118_n2_p471_Melo
http://hdl.handle.net/20.500.12110/paper_00219606_v118_n2_p471_Melo
work_keys_str_mv AT melojuanignacio relativisticeffectsonthenuclearmagneticshieldingtensor
AT ruizdeazuamartincesar relativisticeffectsonthenuclearmagneticshieldingtensor
AT giribetclaudiagloria relativisticeffectsonthenuclearmagneticshieldingtensor
AT aucargustavoa relativisticeffectsonthenuclearmagneticshieldingtensor
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