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Abstract:

A procedure based on formal annihilation of the diamagnetic contribution to the quantum mechanical electron current density, via a continuos transformation of its origin all over the molecular domain, CTOCD-DZ method, is applied for determining shielding polarizabilities to first order in a perturbing electric field. Analytical expressions for the third-rank tensors have been implemented in the SYSMO suite of programs employing the coupled Hartree-Fock (CHF) approach. In the limit of exact eigenfunctions to a model Hamiltonian, the CTOCD-DZ expressions reduce to conventional terms. In any calculation relying on the algebraic approximation, irrespective of size and quality of the (gaugeless) basis set employed, all the components of the magnetic shielding polarizabilities evaluated within these methods are origin independent. Test calculations have been carried out in CO, H2O and CH4 compounds.

Registro:

Documento: Artículo
Título:Effects of a static electric field on molecular magnetic properties employing the CTOCD method: Shielding polarizabilities of CO, H2O, and CH4 compounds
Autor:Ferraro, M.B.; Caputo, M.C.; Ridruejo, C.
Filiación:Departamento de Física, Fac. de Ciencias Exactas y Naturales, Ciudad Universitaria, Buenos Aires, Argentina
Consejo Nac. de Invest. Cie. y Tec., 1917 Rivadavia, Buenos Aires, Argentina
Año:1999
Volumen:732
Página de inicio:79
Página de fin:92
Título revista:ACS Symposium Series
Título revista abreviado:ACS Symp Ser
ISSN:00976156
CODEN:ACSMC
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00976156_v732_n_p79_Ferraro

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Citas:

---------- APA ----------
Ferraro, M.B., Caputo, M.C. & Ridruejo, C. (1999) . Effects of a static electric field on molecular magnetic properties employing the CTOCD method: Shielding polarizabilities of CO, H2O, and CH4 compounds. ACS Symposium Series, 732, 79-92.
Recuperado de https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00976156_v732_n_p79_Ferraro [ ]
---------- CHICAGO ----------
Ferraro, M.B., Caputo, M.C., Ridruejo, C. "Effects of a static electric field on molecular magnetic properties employing the CTOCD method: Shielding polarizabilities of CO, H2O, and CH4 compounds" . ACS Symposium Series 732 (1999) : 79-92.
Recuperado de https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00976156_v732_n_p79_Ferraro [ ]
---------- MLA ----------
Ferraro, M.B., Caputo, M.C., Ridruejo, C. "Effects of a static electric field on molecular magnetic properties employing the CTOCD method: Shielding polarizabilities of CO, H2O, and CH4 compounds" . ACS Symposium Series, vol. 732, 1999, pp. 79-92.
Recuperado de https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00976156_v732_n_p79_Ferraro [ ]
---------- VANCOUVER ----------
Ferraro, M.B., Caputo, M.C., Ridruejo, C. Effects of a static electric field on molecular magnetic properties employing the CTOCD method: Shielding polarizabilities of CO, H2O, and CH4 compounds. ACS Symp Ser. 1999;732:79-92.
Available from: https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00976156_v732_n_p79_Ferraro [ ]