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, M.B., Caputo, M.C., Ridruejo, C.
Formato:	SER
Acceso en línea:	http://hdl.handle.net/20.500.12110/paper_00976156_v732_n_p79_Ferraro
Aporte de:	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

id	todo:paper_00976156_v732_n_p79_Ferraro
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spelling	todo:paper_00976156_v732_n_p79_Ferraro2023-10-03T14:56:49Z Effects of a static electric field on molecular magnetic properties employing the CTOCD method: Shielding polarizabilities of CO, H2O, and CH4 compounds Ferraro, M.B. Caputo, M.C. Ridruejo, C. 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. SER info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar 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.
format	SER
author	Ferraro, M.B. Caputo, M.C. Ridruejo, C.
spellingShingle	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
author_facet	Ferraro, M.B. Caputo, M.C. Ridruejo, C.
author_sort	Ferraro, M.B.
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
url	http://hdl.handle.net/20.500.12110/paper_00976156_v732_n_p79_Ferraro
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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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