Relativistic corrections to the diamagnetic term of the nuclear magnetic shielding: Analysis of contributions from localized orbitals
We have calculated the relativistic corrections to the diamagnetic term of the nuclear magnetic shielding constants for a series of molecules containing heavy atoms. An analysis of the contributions from localized orbitals is performed. We establish quantitatively the relative importance of inner co...
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2005
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| Acceso en línea: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v122_n6_p_Gomez http://hdl.handle.net/20.500.12110/paper_00219606_v122_n6_p_Gomez |
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paper:paper_00219606_v122_n6_p_Gomez2023-06-08T14:44:08Z Relativistic corrections to the diamagnetic term of the nuclear magnetic shielding: Analysis of contributions from localized orbitals Heavy atoms Localized orbitals Nuclear magnetic shielding Power-law dependence Diamagnetism Paramagnetism Magnetic shielding We have calculated the relativistic corrections to the diamagnetic term of the nuclear magnetic shielding constants for a series of molecules containing heavy atoms. An analysis of the contributions from localized orbitals is performed. We establish quantitatively the relative importance of inner core and valence shell molecular orbitals in each correcting term. Contributions from the latter are much less important than those from the former. The calculated values of the correction σ L-PSO, first derived within the linear response elimination of small component formalism, show a power-law dependence on the nuclear charge ∼Z 3.5, in contrast with the ∼Z 3.1 behavior of the mass-velocity external-field correction to the paramagnetic term previously reported. 2005 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v122_n6_p_Gomez http://hdl.handle.net/20.500.12110/paper_00219606_v122_n6_p_Gomez |
| institution |
Universidad de Buenos Aires |
| institution_str |
I-28 |
| repository_str |
R-134 |
| collection |
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) |
| topic |
Heavy atoms Localized orbitals Nuclear magnetic shielding Power-law dependence Diamagnetism Paramagnetism Magnetic shielding |
| spellingShingle |
Heavy atoms Localized orbitals Nuclear magnetic shielding Power-law dependence Diamagnetism Paramagnetism Magnetic shielding Relativistic corrections to the diamagnetic term of the nuclear magnetic shielding: Analysis of contributions from localized orbitals |
| topic_facet |
Heavy atoms Localized orbitals Nuclear magnetic shielding Power-law dependence Diamagnetism Paramagnetism Magnetic shielding |
| description |
We have calculated the relativistic corrections to the diamagnetic term of the nuclear magnetic shielding constants for a series of molecules containing heavy atoms. An analysis of the contributions from localized orbitals is performed. We establish quantitatively the relative importance of inner core and valence shell molecular orbitals in each correcting term. Contributions from the latter are much less important than those from the former. The calculated values of the correction σ L-PSO, first derived within the linear response elimination of small component formalism, show a power-law dependence on the nuclear charge ∼Z 3.5, in contrast with the ∼Z 3.1 behavior of the mass-velocity external-field correction to the paramagnetic term previously reported. |
| title |
Relativistic corrections to the diamagnetic term of the nuclear magnetic shielding: Analysis of contributions from localized orbitals |
| title_short |
Relativistic corrections to the diamagnetic term of the nuclear magnetic shielding: Analysis of contributions from localized orbitals |
| title_full |
Relativistic corrections to the diamagnetic term of the nuclear magnetic shielding: Analysis of contributions from localized orbitals |
| title_fullStr |
Relativistic corrections to the diamagnetic term of the nuclear magnetic shielding: Analysis of contributions from localized orbitals |
| title_full_unstemmed |
Relativistic corrections to the diamagnetic term of the nuclear magnetic shielding: Analysis of contributions from localized orbitals |
| title_sort |
relativistic corrections to the diamagnetic term of the nuclear magnetic shielding: analysis of contributions from localized orbitals |
| publishDate |
2005 |
| url |
https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v122_n6_p_Gomez http://hdl.handle.net/20.500.12110/paper_00219606_v122_n6_p_Gomez |
| _version_ |
1768543309578371072 |