Analysis of the diamagnetic spin-orbital contribution to indirect nuclear spin-spin coupling constants
A general numerical method for the calculation of the diamagnetic spin-orbital (DSO) contribution to the nuclear spin-spin coupling is presented. Cylindrical coordinates are used to carry out the integration of the perturbative Hamiltonian in order to overcome the singularities which are present at...
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| Acceso en línea: | http://hdl.handle.net/20.500.12110/paper_01661280_v210_nC_p193_Perez |
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todo:paper_01661280_v210_nC_p193_Perez2023-10-03T15:03:15Z Analysis of the diamagnetic spin-orbital contribution to indirect nuclear spin-spin coupling constants Pérez, J.E. Ortiz, F.S. Contreras, R.H. Giribet, C.G. De Azúa, M.C.R. A general numerical method for the calculation of the diamagnetic spin-orbital (DSO) contribution to the nuclear spin-spin coupling is presented. Cylindrical coordinates are used to carry out the integration of the perturbative Hamiltonian in order to overcome the singularities which are present at the sites of the coupled nuclei. Advantages and shortcomings of the present method with respect to others already published are discussed. The decomposition of the DSO coupling in terms of localized orbitais describing bonds or lone pairs is also proposed in order to predict in simple terms which bonds or lone pairs yield important contributions to the coupling. This method is thus particularly useful in the analysis of the "through-space" transmission of the DSO interaction. © 1990. Fil:Contreras, R.H. 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. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_01661280_v210_nC_p193_Perez |
| institution |
Universidad de Buenos Aires |
| institution_str |
I-28 |
| repository_str |
R-134 |
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Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) |
| description |
A general numerical method for the calculation of the diamagnetic spin-orbital (DSO) contribution to the nuclear spin-spin coupling is presented. Cylindrical coordinates are used to carry out the integration of the perturbative Hamiltonian in order to overcome the singularities which are present at the sites of the coupled nuclei. Advantages and shortcomings of the present method with respect to others already published are discussed. The decomposition of the DSO coupling in terms of localized orbitais describing bonds or lone pairs is also proposed in order to predict in simple terms which bonds or lone pairs yield important contributions to the coupling. This method is thus particularly useful in the analysis of the "through-space" transmission of the DSO interaction. © 1990. |
| format |
JOUR |
| author |
Pérez, J.E. Ortiz, F.S. Contreras, R.H. Giribet, C.G. De Azúa, M.C.R. |
| spellingShingle |
Pérez, J.E. Ortiz, F.S. Contreras, R.H. Giribet, C.G. De Azúa, M.C.R. Analysis of the diamagnetic spin-orbital contribution to indirect nuclear spin-spin coupling constants |
| author_facet |
Pérez, J.E. Ortiz, F.S. Contreras, R.H. Giribet, C.G. De Azúa, M.C.R. |
| author_sort |
Pérez, J.E. |
| title |
Analysis of the diamagnetic spin-orbital contribution to indirect nuclear spin-spin coupling constants |
| title_short |
Analysis of the diamagnetic spin-orbital contribution to indirect nuclear spin-spin coupling constants |
| title_full |
Analysis of the diamagnetic spin-orbital contribution to indirect nuclear spin-spin coupling constants |
| title_fullStr |
Analysis of the diamagnetic spin-orbital contribution to indirect nuclear spin-spin coupling constants |
| title_full_unstemmed |
Analysis of the diamagnetic spin-orbital contribution to indirect nuclear spin-spin coupling constants |
| title_sort |
analysis of the diamagnetic spin-orbital contribution to indirect nuclear spin-spin coupling constants |
| url |
http://hdl.handle.net/20.500.12110/paper_01661280_v210_nC_p193_Perez |
| work_keys_str_mv |
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1782028714574348288 |