Thomas-Reiche-Kuhn populations in alkanes
Atomic populations in a molecule have been defined via the Thomas-Reiche-Kuhn sum rule for oscillator strengths written within the acceleration gauge. These atomic populations are related to nuclear electric shieldings, i.e., to geometrical derivatives of electric dipole moment, and can therefore be...
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| Formato: | JOUR |
| Acceso en línea: | http://hdl.handle.net/20.500.12110/paper_03010104_v246_n1-3_p75_Lazzeretti |
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todo:paper_03010104_v246_n1-3_p75_Lazzeretti2023-10-03T15:18:12Z Thomas-Reiche-Kuhn populations in alkanes Lazzeretti, P. Caputo, M.C. Ferraro, M.B. Atomic populations in a molecule have been defined via the Thomas-Reiche-Kuhn sum rule for oscillator strengths written within the acceleration gauge. These atomic populations are related to nuclear electric shieldings, i.e., to geometrical derivatives of electric dipole moment, and can therefore be connected with observable infrared intensities. A number of relationships can be considered to test a priori the quality of calculated electronic charges and to assess their physical meaning. It is shown via extended numerical tests on the first members of the alkane series that the Thomas-Reiche-Kuhn populations are consistent with a (small) polarity C+-H- of carbon-hydrogen bond in methane, for which a bond dipole moment can be exactly defined. Although the idea of bond dipole cannot be extended to the C-H fragments belonging to other alkane molecules in the absence of local C3v symmetry, the calculations prove that the same electron charge polarization should characterize the whole homologous series. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_03010104_v246_n1-3_p75_Lazzeretti |
| institution |
Universidad de Buenos Aires |
| institution_str |
I-28 |
| repository_str |
R-134 |
| collection |
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) |
| description |
Atomic populations in a molecule have been defined via the Thomas-Reiche-Kuhn sum rule for oscillator strengths written within the acceleration gauge. These atomic populations are related to nuclear electric shieldings, i.e., to geometrical derivatives of electric dipole moment, and can therefore be connected with observable infrared intensities. A number of relationships can be considered to test a priori the quality of calculated electronic charges and to assess their physical meaning. It is shown via extended numerical tests on the first members of the alkane series that the Thomas-Reiche-Kuhn populations are consistent with a (small) polarity C+-H- of carbon-hydrogen bond in methane, for which a bond dipole moment can be exactly defined. Although the idea of bond dipole cannot be extended to the C-H fragments belonging to other alkane molecules in the absence of local C3v symmetry, the calculations prove that the same electron charge polarization should characterize the whole homologous series. |
| format |
JOUR |
| author |
Lazzeretti, P. Caputo, M.C. Ferraro, M.B. |
| spellingShingle |
Lazzeretti, P. Caputo, M.C. Ferraro, M.B. Thomas-Reiche-Kuhn populations in alkanes |
| author_facet |
Lazzeretti, P. Caputo, M.C. Ferraro, M.B. |
| author_sort |
Lazzeretti, P. |
| title |
Thomas-Reiche-Kuhn populations in alkanes |
| title_short |
Thomas-Reiche-Kuhn populations in alkanes |
| title_full |
Thomas-Reiche-Kuhn populations in alkanes |
| title_fullStr |
Thomas-Reiche-Kuhn populations in alkanes |
| title_full_unstemmed |
Thomas-Reiche-Kuhn populations in alkanes |
| title_sort |
thomas-reiche-kuhn populations in alkanes |
| url |
http://hdl.handle.net/20.500.12110/paper_03010104_v246_n1-3_p75_Lazzeretti |
| work_keys_str_mv |
AT lazzerettip thomasreichekuhnpopulationsinalkanes AT caputomc thomasreichekuhnpopulationsinalkanes AT ferraromb thomasreichekuhnpopulationsinalkanes |
| _version_ |
1807317273057165312 |