A polarization propagator analysis of the through-space transmission of non-contact terms of FF coupling constants
The IPPP method (inner projections of the polarization propagator) is extended to include the orbital and dipolar interactions of spin-spin coupling constants. As an example, calculations of the through-space components of FF couplings are carried out at the INDO level of approximation in fluorinate...
Guardado en:
| Autores principales: | , , |
|---|---|
| Formato: | JOUR |
| Acceso en línea: | http://hdl.handle.net/20.500.12110/paper_00092614_v108_n6_p589_Natiello |
| Aporte de: |
| id |
todo:paper_00092614_v108_n6_p589_Natiello |
|---|---|
| record_format |
dspace |
| spelling |
todo:paper_00092614_v108_n6_p589_Natiello2023-10-03T14:08:12Z A polarization propagator analysis of the through-space transmission of non-contact terms of FF coupling constants Natiello, M.A. Scuseria, G.E. Contreras, R.H. The IPPP method (inner projections of the polarization propagator) is extended to include the orbital and dipolar interactions of spin-spin coupling constants. As an example, calculations of the through-space components of FF couplings are carried out at the INDO level of approximation in fluorinated derivatives of cis-fluoropropene. The orbital and dipolar through-space couplings are much smaller than the Fermi contact term. However, the first one, though small, is not negligible. © 1984. Fil:Natiello, M.A. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Scuseria, G.E. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Contreras, R.H. 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_00092614_v108_n6_p589_Natiello |
| institution |
Universidad de Buenos Aires |
| institution_str |
I-28 |
| repository_str |
R-134 |
| collection |
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) |
| description |
The IPPP method (inner projections of the polarization propagator) is extended to include the orbital and dipolar interactions of spin-spin coupling constants. As an example, calculations of the through-space components of FF couplings are carried out at the INDO level of approximation in fluorinated derivatives of cis-fluoropropene. The orbital and dipolar through-space couplings are much smaller than the Fermi contact term. However, the first one, though small, is not negligible. © 1984. |
| format |
JOUR |
| author |
Natiello, M.A. Scuseria, G.E. Contreras, R.H. |
| spellingShingle |
Natiello, M.A. Scuseria, G.E. Contreras, R.H. A polarization propagator analysis of the through-space transmission of non-contact terms of FF coupling constants |
| author_facet |
Natiello, M.A. Scuseria, G.E. Contreras, R.H. |
| author_sort |
Natiello, M.A. |
| title |
A polarization propagator analysis of the through-space transmission of non-contact terms of FF coupling constants |
| title_short |
A polarization propagator analysis of the through-space transmission of non-contact terms of FF coupling constants |
| title_full |
A polarization propagator analysis of the through-space transmission of non-contact terms of FF coupling constants |
| title_fullStr |
A polarization propagator analysis of the through-space transmission of non-contact terms of FF coupling constants |
| title_full_unstemmed |
A polarization propagator analysis of the through-space transmission of non-contact terms of FF coupling constants |
| title_sort |
polarization propagator analysis of the through-space transmission of non-contact terms of ff coupling constants |
| url |
http://hdl.handle.net/20.500.12110/paper_00092614_v108_n6_p589_Natiello |
| work_keys_str_mv |
AT natielloma apolarizationpropagatoranalysisofthethroughspacetransmissionofnoncontacttermsofffcouplingconstants AT scuseriage apolarizationpropagatoranalysisofthethroughspacetransmissionofnoncontacttermsofffcouplingconstants AT contrerasrh apolarizationpropagatoranalysisofthethroughspacetransmissionofnoncontacttermsofffcouplingconstants AT natielloma polarizationpropagatoranalysisofthethroughspacetransmissionofnoncontacttermsofffcouplingconstants AT scuseriage polarizationpropagatoranalysisofthethroughspacetransmissionofnoncontacttermsofffcouplingconstants AT contrerasrh polarizationpropagatoranalysisofthethroughspacetransmissionofnoncontacttermsofffcouplingconstants |
| _version_ |
1807320176316645376 |