Ab initio calculation of atomic contributions to the magnetic susceptibility by continuous transformation of the origin of the current density in HF, H2O, NH3, and CH4 molecules

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The conventional random phase approximation (RPA) of the polarization propagator theory and a computational method based on continuous transformation of origin for the current density (CTOCD) induced within the electron cloud by an external homogeneous, static magnetic field has been employed to cal...

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Autores principales: Ferraro, M.B., Caputo, M.C.
Formato: Artículo publishedVersion
Lenguaje:Inglés
Publicado: 1999
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_00219606_v110_n22_p10706_Ferraro
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Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
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spelling paperaa:paper_00219606_v110_n22_p10706_Ferraro2023-06-12T16:43:06Z Ab initio calculation of atomic contributions to the magnetic susceptibility by continuous transformation of the origin of the current density in HF, H2O, NH3, and CH4 molecules J Chem Phys 1999;110(22):10706-10714 Ferraro, M.B. Caputo, M.C. The conventional random phase approximation (RPA) of the polarization propagator theory and a computational method based on continuous transformation of origin for the current density (CTOCD) induced within the electron cloud by an external homogeneous, static magnetic field has been employed to calculate atomic contributions to magnetic susceptibilities. The diamagnetic part of the magnetic susceptibility is written in terms of the polarization propagator. Since the paramagnetic term may also be obtained from the propagator it is thus possible to compute both contributions at the same level of approximation. The evaluated average susceptibility is independent of the origin of the vector potential, but depends on the origin of the reference frame. The atomic contributions to the diamagnetic and paramagnetic parts of the magnetic susceptibility are derived by applying off-diagonal hypervirial relations which are exactly fulfilled if the state functions are exact eigenfunctions of a model Hamiltonian. The rationalization of the magnetic susceptibilities into atomic contributions is applied to some small molecules: HF, H2O, NH3 and CH4, and the sum of these contributions is compared to the corresponding calculated total values and the experimental data for the molecular magnetic susceptibility for the same compounds. Computations are performed using basis sets of increasing quality. A series of sum rules for gauge independence of the computed results and charge-current conservation have been tested to document the accuracy of the calculation of magnetic properties. © 1999 American Institute of Physics. 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. 1999 info:eu-repo/semantics/article info:ar-repo/semantics/artículo info:eu-repo/semantics/publishedVersion application/pdf eng info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_00219606_v110_n22_p10706_Ferraro
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
language Inglés
orig_language_str_mv eng
description The conventional random phase approximation (RPA) of the polarization propagator theory and a computational method based on continuous transformation of origin for the current density (CTOCD) induced within the electron cloud by an external homogeneous, static magnetic field has been employed to calculate atomic contributions to magnetic susceptibilities. The diamagnetic part of the magnetic susceptibility is written in terms of the polarization propagator. Since the paramagnetic term may also be obtained from the propagator it is thus possible to compute both contributions at the same level of approximation. The evaluated average susceptibility is independent of the origin of the vector potential, but depends on the origin of the reference frame. The atomic contributions to the diamagnetic and paramagnetic parts of the magnetic susceptibility are derived by applying off-diagonal hypervirial relations which are exactly fulfilled if the state functions are exact eigenfunctions of a model Hamiltonian. The rationalization of the magnetic susceptibilities into atomic contributions is applied to some small molecules: HF, H2O, NH3 and CH4, and the sum of these contributions is compared to the corresponding calculated total values and the experimental data for the molecular magnetic susceptibility for the same compounds. Computations are performed using basis sets of increasing quality. A series of sum rules for gauge independence of the computed results and charge-current conservation have been tested to document the accuracy of the calculation of magnetic properties. © 1999 American Institute of Physics.
format Artículo
Artículo
publishedVersion
author Ferraro, M.B.
Caputo, M.C.
spellingShingle Ferraro, M.B.
Caputo, M.C.
Ab initio calculation of atomic contributions to the magnetic susceptibility by continuous transformation of the origin of the current density in HF, H2O, NH3, and CH4 molecules
author_facet Ferraro, M.B.
Caputo, M.C.
author_sort Ferraro, M.B.
title Ab initio calculation of atomic contributions to the magnetic susceptibility by continuous transformation of the origin of the current density in HF, H2O, NH3, and CH4 molecules
title_short Ab initio calculation of atomic contributions to the magnetic susceptibility by continuous transformation of the origin of the current density in HF, H2O, NH3, and CH4 molecules
title_full Ab initio calculation of atomic contributions to the magnetic susceptibility by continuous transformation of the origin of the current density in HF, H2O, NH3, and CH4 molecules
title_fullStr Ab initio calculation of atomic contributions to the magnetic susceptibility by continuous transformation of the origin of the current density in HF, H2O, NH3, and CH4 molecules
title_full_unstemmed Ab initio calculation of atomic contributions to the magnetic susceptibility by continuous transformation of the origin of the current density in HF, H2O, NH3, and CH4 molecules
title_sort ab initio calculation of atomic contributions to the magnetic susceptibility by continuous transformation of the origin of the current density in hf, h2o, nh3, and ch4 molecules
publishDate 1999
url http://hdl.handle.net/20.500.12110/paper_00219606_v110_n22_p10706_Ferraro
work_keys_str_mv AT ferraromb abinitiocalculationofatomiccontributionstothemagneticsusceptibilitybycontinuoustransformationoftheoriginofthecurrentdensityinhfh2onh3andch4molecules
AT caputomc abinitiocalculationofatomiccontributionstothemagneticsusceptibilitybycontinuoustransformationoftheoriginofthecurrentdensityinhfh2onh3andch4molecules
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