Artículo
Caputo, M.C.; Lazzeretti, P. "Calculation of electric dipole hypershieldings at the nuclei in diatomic molecules" (2002) Chemical Physics. 284(3):601-606
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Abstract:
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.
Registro:
| Documento: | Artículo |
| Título: | Calculation of electric dipole hypershieldings at the nuclei in diatomic molecules |
| Autor: | Caputo, M.C.; Lazzeretti, P. |
| Filiación: | Departamento De Física, Facultad De Ciencias Exactas Y Naturales, Pab. I, (1428), Buenos Aires, Argentina Dipartimento Di Chimica, Università degli Studi Di Modena E Reggio Emilia, Via Campi 183, I-41100 Modena, Italy |
| Palabras clave: | Hellmann-Feynman theorem; Nuclear electric hypershieldings; Rototranslational sum rules; accuracy; article; dipole; electric conductivity; electricity; geometry; mathematical analysis; quantum chemistry; theory |
| Año: | 2002 |
| Volumen: | 284 |
| Número: | 3 |
| Página de inicio: | 601 |
| Página de fin: | 606 |
| DOI: | http://dx.doi.org/10.1016/S0301-0104(02)00771-1 |
| Título revista: | Chemical Physics |
| Título revista abreviado: | Chem. Phys. |
| ISSN: | 03010104 |
| CODEN: | CMPHC |
| Registro: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_03010104_v284_n3_p601_Caputo |
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Citas:
---------- APA ----------
Caputo, M.C. & Lazzeretti, P. (2002) . Calculation of electric dipole hypershieldings at the nuclei in diatomic molecules. Chemical Physics, 284(3), 601-606.http://dx.doi.org/10.1016/S0301-0104(02)00771-1
---------- CHICAGO ----------
Caputo, M.C., Lazzeretti, P. "Calculation of electric dipole hypershieldings at the nuclei in diatomic molecules" . Chemical Physics 284, no. 3 (2002) : 601-606.http://dx.doi.org/10.1016/S0301-0104(02)00771-1
---------- MLA ----------
Caputo, M.C., Lazzeretti, P. "Calculation of electric dipole hypershieldings at the nuclei in diatomic molecules" . Chemical Physics, vol. 284, no. 3, 2002, pp. 601-606.http://dx.doi.org/10.1016/S0301-0104(02)00771-1
---------- VANCOUVER ----------
Caputo, M.C., Lazzeretti, P. Calculation of electric dipole hypershieldings at the nuclei in diatomic molecules. Chem. Phys. 2002;284(3):601-606.http://dx.doi.org/10.1016/S0301-0104(02)00771-1
