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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2003
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| Acceso en línea: | http://hdl.handle.net/20.500.12110/paper_00219606_v118_n2_p471_Melo https://repositoriouba.sisbi.uba.ar/gsdl/cgi-bin/library.cgi?a=d&c=artiaex&d=paper_00219606_v118_n2_p471_Melo_oai |
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I28-R145-paper_00219606_v118_n2_p471_Melo_oai2024-08-16 Melo, J.I. Ruiz de Azua, M.C. Giribet, C.G. Aucar, G.A. Romero, R.H. 2003 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. application/pdf http://hdl.handle.net/20.500.12110/paper_00219606_v118_n2_p471_Melo info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar J Chem Phys 2003;118(2):471-486 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 Relativistic effects on the nuclear magnetic shielding tensor info:eu-repo/semantics/article info:ar-repo/semantics/artículo info:eu-repo/semantics/publishedVersion https://repositoriouba.sisbi.uba.ar/gsdl/cgi-bin/library.cgi?a=d&c=artiaex&d=paper_00219606_v118_n2_p471_Melo_oai |
| institution |
Universidad de Buenos Aires |
| institution_str |
I-28 |
| repository_str |
R-145 |
| collection |
Repositorio Digital de la Universidad de Buenos Aires (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 |
Artículo Artículo publishedVersion |
| 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 |
| publishDate |
2003 |
| url |
http://hdl.handle.net/20.500.12110/paper_00219606_v118_n2_p471_Melo https://repositoriouba.sisbi.uba.ar/gsdl/cgi-bin/library.cgi?a=d&c=artiaex&d=paper_00219606_v118_n2_p471_Melo_oai |
| work_keys_str_mv |
AT meloji relativisticeffectsonthenuclearmagneticshieldingtensor AT ruizdeazuamc relativisticeffectsonthenuclearmagneticshieldingtensor AT giribetcg relativisticeffectsonthenuclearmagneticshieldingtensor AT aucarga relativisticeffectsonthenuclearmagneticshieldingtensor AT romerorh relativisticeffectsonthenuclearmagneticshieldingtensor |
| _version_ |
1809356781437059072 |