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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todo:paper_03010104_v284_n3_p601_Caputo2023-10-03T15:18:13Z Calculation of electric dipole hypershieldings at the nuclei in diatomic molecules Caputo, M.C. Lazzeretti, P. 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. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar 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, M.C. Lazzeretti, P. 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. |
| format |
JOUR |
| author |
Caputo, M.C. Lazzeretti, P. |
| author_facet |
Caputo, M.C. Lazzeretti, P. |
| author_sort |
Caputo, M.C. |
| 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 |
| url |
http://hdl.handle.net/20.500.12110/paper_03010104_v284_n3_p601_Caputo |
| work_keys_str_mv |
AT caputomc calculationofelectricdipolehypershieldingsatthenucleiindiatomicmolecules AT lazzerettip calculationofelectricdipolehypershieldingsatthenucleiindiatomicmolecules |
| _version_ |
1807318326597124096 |