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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Publicado: 1999
Acceso en línea:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_03010104_v246_n1-3_p75_Lazzeretti
http://hdl.handle.net/20.500.12110/paper_03010104_v246_n1-3_p75_Lazzeretti
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Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id paper:paper_03010104_v246_n1-3_p75_Lazzeretti
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spelling paper:paper_03010104_v246_n1-3_p75_Lazzeretti2023-06-08T15:27:48Z 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 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. 1999 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_03010104_v246_n1-3_p75_Lazzeretti 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.
title Thomas-Reiche-Kuhn populations in alkanes
spellingShingle 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
publishDate 1999
url https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_03010104_v246_n1-3_p75_Lazzeretti
http://hdl.handle.net/20.500.12110/paper_03010104_v246_n1-3_p75_Lazzeretti
_version_ 1768542839342366720

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