Calculation of electric dipole hypershieldings at the nuclei in diatomic molecules

The third-rank electric hypershielding at the nuclei of eight diatomic molecules and carbon dioxide has been evaluated at the Hartree-Fock level of accuracy (i) by straightforward use of its definition within the Rayleigh-Schrödinger perturbation theory and (ii) by a pointwise procedure for geometri...

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Autor principal:	Caputo, María Cristina
Publicado:	2002
Materias:	Hellmann-Feynman theorem Nuclear electric hypershieldings Rototranslational sum rules accuracy article dipole electric conductivity electricity geometry mathematical analysis quantum chemistry theory
Acceso en línea:	https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_03010104_v284_n3_p601_Caputo http://hdl.handle.net/20.500.12110/paper_03010104_v284_n3_p601_Caputo
Aporte de:	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

id	paper:paper_03010104_v284_n3_p601_Caputo
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spelling	paper:paper_03010104_v284_n3_p601_Caputo2023-06-08T15:27:48Z Calculation of electric dipole hypershieldings at the nuclei in diatomic molecules Caputo, María Cristina Hellmann-Feynman theorem Nuclear electric hypershieldings Rototranslational sum rules accuracy article dipole electric conductivity electricity geometry mathematical analysis quantum chemistry theory The third-rank electric hypershielding at the nuclei of eight diatomic molecules and carbon dioxide has been evaluated at the Hartree-Fock level of accuracy (i) by straightforward use of its definition within the Rayleigh-Schrödinger perturbation theory and (ii) by a pointwise procedure for geometrical derivatives of electric dipole polarizability. The connection between these quantities is provided by the Hellmann-Feynman theorem. Extended ad hoc basis sets of big size and high flexibility have been employed in a numerical test of the theory to assess its practicality. It is shown that constraints for rototranslational invariance and conditions provided by the virial theorem yield a natural criterion for near Hartree-Fock quality of nuclear electric hypershieldings computed by procedure (i). © 2002 Elsevier Science B.V. All rights reserved. Fil:Caputo, M.C. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. 2002 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_03010104_v284_n3_p601_Caputo http://hdl.handle.net/20.500.12110/paper_03010104_v284_n3_p601_Caputo
institution	Universidad de Buenos Aires
institution_str	I-28
repository_str	R-134
collection	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic	Hellmann-Feynman theorem Nuclear electric hypershieldings Rototranslational sum rules accuracy article dipole electric conductivity electricity geometry mathematical analysis quantum chemistry theory
spellingShingle	Hellmann-Feynman theorem Nuclear electric hypershieldings Rototranslational sum rules accuracy article dipole electric conductivity electricity geometry mathematical analysis quantum chemistry theory Caputo, María Cristina Calculation of electric dipole hypershieldings at the nuclei in diatomic molecules
topic_facet	Hellmann-Feynman theorem Nuclear electric hypershieldings Rototranslational sum rules accuracy article dipole electric conductivity electricity geometry mathematical analysis quantum chemistry theory
description	The third-rank electric hypershielding at the nuclei of eight diatomic molecules and carbon dioxide has been evaluated at the Hartree-Fock level of accuracy (i) by straightforward use of its definition within the Rayleigh-Schrödinger perturbation theory and (ii) by a pointwise procedure for geometrical derivatives of electric dipole polarizability. The connection between these quantities is provided by the Hellmann-Feynman theorem. Extended ad hoc basis sets of big size and high flexibility have been employed in a numerical test of the theory to assess its practicality. It is shown that constraints for rototranslational invariance and conditions provided by the virial theorem yield a natural criterion for near Hartree-Fock quality of nuclear electric hypershieldings computed by procedure (i). © 2002 Elsevier Science B.V. All rights reserved.
author	Caputo, María Cristina
author_facet	Caputo, María Cristina
author_sort	Caputo, María Cristina
title	Calculation of electric dipole hypershieldings at the nuclei in diatomic molecules
title_short	Calculation of electric dipole hypershieldings at the nuclei in diatomic molecules
title_full	Calculation of electric dipole hypershieldings at the nuclei in diatomic molecules
title_fullStr	Calculation of electric dipole hypershieldings at the nuclei in diatomic molecules
title_full_unstemmed	Calculation of electric dipole hypershieldings at the nuclei in diatomic molecules
title_sort	calculation of electric dipole hypershieldings at the nuclei in diatomic molecules
publishDate	2002
url	https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_03010104_v284_n3_p601_Caputo http://hdl.handle.net/20.500.12110/paper_03010104_v284_n3_p601_Caputo
work_keys_str_mv	AT caputomariacristina calculationofelectricdipolehypershieldingsatthenucleiindiatomicmolecules
_version_	1768543514703953920

Calculation of electric dipole hypershieldings at the nuclei in diatomic molecules

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