Effects of a static electric field on molecular magnetic properties employing the CTOCD method: Shielding polarizabilities of CO, H2O, and CH4 compounds
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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1999
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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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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 |
work_keys_str_mv |
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