Artículo
Caputo, M.C.; Lazzeretti, P. "Sum rules related to third-order properties: A numerical check" (2003) Chemical Physics. 288(2-3):281-289
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Abstract:
Although electrodynamics is formally invariant in a gauge transformation, the values of some physical quantities, e.g., magnetic properties, depend on the approximation employed to calculate them. The conditions for gauge independence of third-rank tensor properties that describe the response of a molecule in the presence of three perturbations, that is, external electric and magnetic field, and intramolecular nuclear magnetic dipoles, are discussed. The relationships for invariance of the physical properties to a gauge translation are exactly the same as the constraints for charge conservation. They are expressed in terms of second-rank response properties, namely electric polarizabilities and electric shielding at the nuclei. An extended numerical test has been carried out to determine the Hartree-Fock limit for a series of quantities entering the gauge-invariance sum rules. © 2003 Elsevier Science B.V. All rights reserved.
Registro:
| Documento: | Artículo |
| Título: | Sum rules related to third-order properties: A numerical check |
| Autor: | Caputo, M.C.; Lazzeretti, P. |
| Filiación: | Departamento de Física, Fac. de Ciencias Exactas y Naturales, Universidad de Buenos Aire, Ciudad Universitaria. Pab. I, (1428) Buenos Aires, Argentina Dipartimento di Chimica, Univ. degli Studi Modena/R. Emilia, Via Campi 183, I-41100 Modena, Italy |
| Palabras clave: | Charge conservation; Gauge invariance; Quantum mechanical sum rules; article; calculation; electromagnetic field; magnetism; molecular biology; molecular dynamics; polarization |
| Año: | 2003 |
| Volumen: | 288 |
| Número: | 2-3 |
| Página de inicio: | 281 |
| Página de fin: | 289 |
| DOI: | http://dx.doi.org/10.1016/S0301-0104(03)00033-8 |
| Título revista: | Chemical Physics |
| Título revista abreviado: | Chem. Phys. |
| ISSN: | 03010104 |
| CODEN: | CMPHC |
| Registro: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_03010104_v288_n2-3_p281_Caputo |
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Citas:
---------- APA ----------
Caputo, M.C. & Lazzeretti, P. (2003) . Sum rules related to third-order properties: A numerical check. Chemical Physics, 288(2-3), 281-289.http://dx.doi.org/10.1016/S0301-0104(03)00033-8
---------- CHICAGO ----------
Caputo, M.C., Lazzeretti, P. "Sum rules related to third-order properties: A numerical check" . Chemical Physics 288, no. 2-3 (2003) : 281-289.http://dx.doi.org/10.1016/S0301-0104(03)00033-8
---------- MLA ----------
Caputo, M.C., Lazzeretti, P. "Sum rules related to third-order properties: A numerical check" . Chemical Physics, vol. 288, no. 2-3, 2003, pp. 281-289.http://dx.doi.org/10.1016/S0301-0104(03)00033-8
---------- VANCOUVER ----------
Caputo, M.C., Lazzeretti, P. Sum rules related to third-order properties: A numerical check. Chem. Phys. 2003;288(2-3):281-289.http://dx.doi.org/10.1016/S0301-0104(03)00033-8
