Effects of a static electric field on molecular magnetic properties employing the CTOCD method: Shielding polarizabilities of CO, H2O, and CH4 compounds

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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 perturbi...

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Autores principales: Ferraro, Marta Beatriz, Caputo, María Cristina, Ridruejo, Cecilia Maria
Publicado: 1999
Acceso en línea:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00976156_v732_n_p79_Ferraro
http://hdl.handle.net/20.500.12110/paper_00976156_v732_n_p79_Ferraro
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Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id paper:paper_00976156_v732_n_p79_Ferraro
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spelling paper:paper_00976156_v732_n_p79_Ferraro2023-06-08T15:09:49Z Effects of a static electric field on molecular magnetic properties employing the CTOCD method: Shielding polarizabilities of CO, H2O, and CH4 compounds Ferraro, Marta Beatriz Caputo, María Cristina Ridruejo, Cecilia Maria 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. Fil:Ferraro, M.B. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Caputo, M.C. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Ridruejo, C. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. 1999 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00976156_v732_n_p79_Ferraro http://hdl.handle.net/20.500.12110/paper_00976156_v732_n_p79_Ferraro
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
description 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.
author Ferraro, Marta Beatriz
Caputo, María Cristina
Ridruejo, Cecilia Maria
spellingShingle Ferraro, Marta Beatriz
Caputo, María Cristina
Ridruejo, Cecilia Maria
Effects of a static electric field on molecular magnetic properties employing the CTOCD method: Shielding polarizabilities of CO, H2O, and CH4 compounds
author_facet Ferraro, Marta Beatriz
Caputo, María Cristina
Ridruejo, Cecilia Maria
author_sort Ferraro, Marta Beatriz
title Effects of a static electric field on molecular magnetic properties employing the CTOCD method: Shielding polarizabilities of CO, H2O, and CH4 compounds
title_short Effects of a static electric field on molecular magnetic properties employing the CTOCD method: Shielding polarizabilities of CO, H2O, and CH4 compounds
title_full Effects of a static electric field on molecular magnetic properties employing the CTOCD method: Shielding polarizabilities of CO, H2O, and CH4 compounds
title_fullStr Effects of a static electric field on molecular magnetic properties employing the CTOCD method: Shielding polarizabilities of CO, H2O, and CH4 compounds
title_full_unstemmed Effects of a static electric field on molecular magnetic properties employing the CTOCD method: Shielding polarizabilities of CO, H2O, and CH4 compounds
title_sort effects of a static electric field on molecular magnetic properties employing the ctocd method: shielding polarizabilities of co, h2o, and ch4 compounds
publishDate 1999
url https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00976156_v732_n_p79_Ferraro
http://hdl.handle.net/20.500.12110/paper_00976156_v732_n_p79_Ferraro
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AT ridruejoceciliamaria effectsofastaticelectricfieldonmolecularmagneticpropertiesemployingthectocdmethodshieldingpolarizabilitiesofcoh2oandch4compounds
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