Thomas-Reiche-Khun populations in X-CH3 and X-C2H5 series of molecules

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Calculations of nuclear electric shieldings, equivalent to dipole moment geometric derivatives, and related to atomic polar tensors, are presented for X-CH3 and X-C2H5 molecules with X = NH2, OH and F. The electric shielding tensors satisfy a constraint for the electrostatic equilibrium, i.e., the m...

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Autores principales:	Zitto, M.E., Caputo, M.C., Ferraro, M.B., Lazzeretti, P.
Formato:	JOUR
Materias:	Atomic populations Nuclear electric shieldings Polar tensors amine fluorine hydroxyl group methyl group acceleration article calculation dipole electricity geometry quantum mechanics reliability
Acceso en línea:	http://hdl.handle.net/20.500.12110/paper_03010104_v259_n1_p1_Zitto
Aporte de:	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

id	todo:paper_03010104_v259_n1_p1_Zitto
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spelling	todo:paper_03010104_v259_n1_p1_Zitto2023-10-03T15:18:12Z Thomas-Reiche-Khun populations in X-CH3 and X-C2H5 series of molecules Zitto, M.E. Caputo, M.C. Ferraro, M.B. Lazzeretti, P. Atomic populations Nuclear electric shieldings Polar tensors amine fluorine hydroxyl group methyl group acceleration article calculation dipole electricity geometry quantum mechanics reliability Calculations of nuclear electric shieldings, equivalent to dipole moment geometric derivatives, and related to atomic polar tensors, are presented for X-CH3 and X-C2H5 molecules with X = NH2, OH and F. The electric shielding tensors satisfy a constraint for the electrostatic equilibrium, i.e., the mixed length-acceleration Thomas-Reiche-Khun sum rule, which gives important indications on the reliability of theoretical predictions of IR intensities and leads to the definition of atomic populations. Numerical evidence was found for the additivity and transferability of atomic populations, within the X-substituted alkane series. (C) 2000 Elsevier Science B.V. Fil:Zitto, M.E. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Caputo, M.C. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Ferraro, M.B. 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_03010104_v259_n1_p1_Zitto
institution	Universidad de Buenos Aires
institution_str	I-28
repository_str	R-134
collection	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic	Atomic populations Nuclear electric shieldings Polar tensors amine fluorine hydroxyl group methyl group acceleration article calculation dipole electricity geometry quantum mechanics reliability
spellingShingle	Atomic populations Nuclear electric shieldings Polar tensors amine fluorine hydroxyl group methyl group acceleration article calculation dipole electricity geometry quantum mechanics reliability Zitto, M.E. Caputo, M.C. Ferraro, M.B. Lazzeretti, P. Thomas-Reiche-Khun populations in X-CH3 and X-C2H5 series of molecules
topic_facet	Atomic populations Nuclear electric shieldings Polar tensors amine fluorine hydroxyl group methyl group acceleration article calculation dipole electricity geometry quantum mechanics reliability
description	Calculations of nuclear electric shieldings, equivalent to dipole moment geometric derivatives, and related to atomic polar tensors, are presented for X-CH3 and X-C2H5 molecules with X = NH2, OH and F. The electric shielding tensors satisfy a constraint for the electrostatic equilibrium, i.e., the mixed length-acceleration Thomas-Reiche-Khun sum rule, which gives important indications on the reliability of theoretical predictions of IR intensities and leads to the definition of atomic populations. Numerical evidence was found for the additivity and transferability of atomic populations, within the X-substituted alkane series. (C) 2000 Elsevier Science B.V.
format	JOUR
author	Zitto, M.E. Caputo, M.C. Ferraro, M.B. Lazzeretti, P.
author_facet	Zitto, M.E. Caputo, M.C. Ferraro, M.B. Lazzeretti, P.
author_sort	Zitto, M.E.
title	Thomas-Reiche-Khun populations in X-CH3 and X-C2H5 series of molecules
title_short	Thomas-Reiche-Khun populations in X-CH3 and X-C2H5 series of molecules
title_full	Thomas-Reiche-Khun populations in X-CH3 and X-C2H5 series of molecules
title_fullStr	Thomas-Reiche-Khun populations in X-CH3 and X-C2H5 series of molecules
title_full_unstemmed	Thomas-Reiche-Khun populations in X-CH3 and X-C2H5 series of molecules
title_sort	thomas-reiche-khun populations in x-ch3 and x-c2h5 series of molecules
url	http://hdl.handle.net/20.500.12110/paper_03010104_v259_n1_p1_Zitto
work_keys_str_mv	AT zittome thomasreichekhunpopulationsinxch3andxc2h5seriesofmolecules AT caputomc thomasreichekhunpopulationsinxch3andxc2h5seriesofmolecules AT ferraromb thomasreichekhunpopulationsinxch3andxc2h5seriesofmolecules AT lazzerettip thomasreichekhunpopulationsinxch3andxc2h5seriesofmolecules
_version_	1807317774378205184

Thomas-Reiche-Khun populations in X-CH3 and X-C2H5 series of molecules

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