Ab initio calculations of magnetic susceptibilities on HF, H2O, CH4 and NH3 compounds employing the Geertsen's gauge independent method

Geertsen (J. Geertsen, J. Chem. Phys., 90 (1989) 4892; Chem. Phys. Lett., 179 (1991) 479; 188 (1992) 326) proposed a polarization propagator based theory for calculation of the diamagnetic contribution to the magnetic susceptibility. The translational gauge invariance of the magnetic properties is u...

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Autores principales: Ferraro, M.B., Caputo, M.C.
Formato: JOUR
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_01661280_v335_n1-3_p69_Ferraro
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Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
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spelling todo:paper_01661280_v335_n1-3_p69_Ferraro2023-10-03T15:03:22Z Ab initio calculations of magnetic susceptibilities on HF, H2O, CH4 and NH3 compounds employing the Geertsen's gauge independent method Ferraro, M.B. Caputo, M.C. Geertsen (J. Geertsen, J. Chem. Phys., 90 (1989) 4892; Chem. Phys. Lett., 179 (1991) 479; 188 (1992) 326) proposed a polarization propagator based theory for calculation of the diamagnetic contribution to the magnetic susceptibility. The translational gauge invariance of the magnetic properties is used here to obtain these diamagnetic contributions in terms of the force and the position operators in addition to that of the velocity operator proposed by Geertsen. Accurate calculations of the magnetic susceptibility on HF, H2O, CH4 and NH3 compounds performed for these additional formalisms, found by very general quantum-mechanical relations, demonstrate that when the force or the position operators are used instead of the velocity one, the required invariance of the magnetic susceptibility depends on the fulfillment of very general gauge-invariant sum rules. © 1995. 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. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_01661280_v335_n1-3_p69_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 Geertsen (J. Geertsen, J. Chem. Phys., 90 (1989) 4892; Chem. Phys. Lett., 179 (1991) 479; 188 (1992) 326) proposed a polarization propagator based theory for calculation of the diamagnetic contribution to the magnetic susceptibility. The translational gauge invariance of the magnetic properties is used here to obtain these diamagnetic contributions in terms of the force and the position operators in addition to that of the velocity operator proposed by Geertsen. Accurate calculations of the magnetic susceptibility on HF, H2O, CH4 and NH3 compounds performed for these additional formalisms, found by very general quantum-mechanical relations, demonstrate that when the force or the position operators are used instead of the velocity one, the required invariance of the magnetic susceptibility depends on the fulfillment of very general gauge-invariant sum rules. © 1995.
format JOUR
author Ferraro, M.B.
Caputo, M.C.
spellingShingle Ferraro, M.B.
Caputo, M.C.
Ab initio calculations of magnetic susceptibilities on HF, H2O, CH4 and NH3 compounds employing the Geertsen's gauge independent method
author_facet Ferraro, M.B.
Caputo, M.C.
author_sort Ferraro, M.B.
title Ab initio calculations of magnetic susceptibilities on HF, H2O, CH4 and NH3 compounds employing the Geertsen's gauge independent method
title_short Ab initio calculations of magnetic susceptibilities on HF, H2O, CH4 and NH3 compounds employing the Geertsen's gauge independent method
title_full Ab initio calculations of magnetic susceptibilities on HF, H2O, CH4 and NH3 compounds employing the Geertsen's gauge independent method
title_fullStr Ab initio calculations of magnetic susceptibilities on HF, H2O, CH4 and NH3 compounds employing the Geertsen's gauge independent method
title_full_unstemmed Ab initio calculations of magnetic susceptibilities on HF, H2O, CH4 and NH3 compounds employing the Geertsen's gauge independent method
title_sort ab initio calculations of magnetic susceptibilities on hf, h2o, ch4 and nh3 compounds employing the geertsen's gauge independent method
url http://hdl.handle.net/20.500.12110/paper_01661280_v335_n1-3_p69_Ferraro
work_keys_str_mv AT ferraromb abinitiocalculationsofmagneticsusceptibilitiesonhfh2och4andnh3compoundsemployingthegeertsensgaugeindependentmethod
AT caputomc abinitiocalculationsofmagneticsusceptibilitiesonhfh2och4andnh3compoundsemployingthegeertsensgaugeindependentmethod
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