Can induced orbital paramagnetism be controlled by strong magnetic fields?

Mostrar todas las versiones(2)

Magnetic hypersusceptibilities and hypershielding at the nuclei of BH, CH+,C4H4, and C8H8 molecules in the presence of an external spatially uniform, time-independent magnetic field have been investigated accounting for cubic response contributions via Rayleigh-Schrödinger perturbation theory. Numer...

Descripción completa

Guardado en:
Detalles Bibliográficos
Autores principales: Pagola, G.I., Ferraro, M.B., Lazzeretti, P.
Formato: JOUR
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_15499618_v5_n11_p3049_Pagola
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id todo:paper_15499618_v5_n11_p3049_Pagola
record_format dspace
spelling todo:paper_15499618_v5_n11_p3049_Pagola2023-10-03T16:23:20Z Can induced orbital paramagnetism be controlled by strong magnetic fields? Pagola, G.I. Ferraro, M.B. Lazzeretti, P. Magnetic hypersusceptibilities and hypershielding at the nuclei of BH, CH+,C4H4, and C8H8 molecules in the presence of an external spatially uniform, time-independent magnetic field have been investigated accounting for cubic response contributions via Rayleigh-Schrödinger perturbation theory. Numerical estimates have been obtained at the coupled Hartree-Fock and density-functional levels of theory within the conventional common-origin approach, using extended gaugeless basis sets. The fundamental role of electron correlation effects was assessed. Critical values of the applied magnetic field at which transition from paramagnetic to diamagnetic behavior would occur were estimated. It is shown that perturbative methods may successfully be employed to estimate the interaction energy for big cyclic molecules. © 2009 American Chemical Society. Fil:Pagola, G.I. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Ferraro, M.B. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_15499618_v5_n11_p3049_Pagola
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
description Magnetic hypersusceptibilities and hypershielding at the nuclei of BH, CH+,C4H4, and C8H8 molecules in the presence of an external spatially uniform, time-independent magnetic field have been investigated accounting for cubic response contributions via Rayleigh-Schrödinger perturbation theory. Numerical estimates have been obtained at the coupled Hartree-Fock and density-functional levels of theory within the conventional common-origin approach, using extended gaugeless basis sets. The fundamental role of electron correlation effects was assessed. Critical values of the applied magnetic field at which transition from paramagnetic to diamagnetic behavior would occur were estimated. It is shown that perturbative methods may successfully be employed to estimate the interaction energy for big cyclic molecules. © 2009 American Chemical Society.
format JOUR
author Pagola, G.I.
Ferraro, M.B.
Lazzeretti, P.
spellingShingle Pagola, G.I.
Ferraro, M.B.
Lazzeretti, P.
Can induced orbital paramagnetism be controlled by strong magnetic fields?
author_facet Pagola, G.I.
Ferraro, M.B.
Lazzeretti, P.
author_sort Pagola, G.I.
title Can induced orbital paramagnetism be controlled by strong magnetic fields?
title_short Can induced orbital paramagnetism be controlled by strong magnetic fields?
title_full Can induced orbital paramagnetism be controlled by strong magnetic fields?
title_fullStr Can induced orbital paramagnetism be controlled by strong magnetic fields?
title_full_unstemmed Can induced orbital paramagnetism be controlled by strong magnetic fields?
title_sort can induced orbital paramagnetism be controlled by strong magnetic fields?
url http://hdl.handle.net/20.500.12110/paper_15499618_v5_n11_p3049_Pagola
work_keys_str_mv AT pagolagi caninducedorbitalparamagnetismbecontrolledbystrongmagneticfields
AT ferraromb caninducedorbitalparamagnetismbecontrolledbystrongmagneticfields
AT lazzerettip caninducedorbitalparamagnetismbecontrolledbystrongmagneticfields
_version_ 1807319392268058624

Ejemplares similares