Calculation of molecular magnetic properties in the isoelectronic series PH2-, PH3 and PH4+

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Ab initio coupled Hartree-Fock perturbation theory has been used to evaluate magnetic susceptibility and magnetic shielding tensors of 31P and 1H nuclei in PH2-, PH3 and PH4+. Good agreement between theoretical and experimental data and a satisfactory degree of origin independence of computed values...

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Autores principales: Caputo, M.C., Ferraro, M.B., Bochicchio, R.C., Lazzeretti, P., Malagoli, M., Zanasi, R.
Formato: JOUR
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_01661280_v287_nC_p77_Caputo
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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_v287_nC_p77_Caputo2023-10-03T15:03:20Z Calculation of molecular magnetic properties in the isoelectronic series PH2-, PH3 and PH4+ Caputo, M.C. Ferraro, M.B. Bochicchio, R.C. Lazzeretti, P. Malagoli, M. Zanasi, R. Ab initio coupled Hartree-Fock perturbation theory has been used to evaluate magnetic susceptibility and magnetic shielding tensors of 31P and 1H nuclei in PH2-, PH3 and PH4+. Good agreement between theoretical and experimental data and a satisfactory degree of origin independence of computed values has been found by adopting large polarized basis sets developed ad hoc for magnetic properties. © 1993. Fil:Caputo, M.C. 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. Fil:Bochicchio, R.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_v287_nC_p77_Caputo
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
description Ab initio coupled Hartree-Fock perturbation theory has been used to evaluate magnetic susceptibility and magnetic shielding tensors of 31P and 1H nuclei in PH2-, PH3 and PH4+. Good agreement between theoretical and experimental data and a satisfactory degree of origin independence of computed values has been found by adopting large polarized basis sets developed ad hoc for magnetic properties. © 1993.
format JOUR
author Caputo, M.C.
Ferraro, M.B.
Bochicchio, R.C.
Lazzeretti, P.
Malagoli, M.
Zanasi, R.
spellingShingle Caputo, M.C.
Ferraro, M.B.
Bochicchio, R.C.
Lazzeretti, P.
Malagoli, M.
Zanasi, R.
Calculation of molecular magnetic properties in the isoelectronic series PH2-, PH3 and PH4+
author_facet Caputo, M.C.
Ferraro, M.B.
Bochicchio, R.C.
Lazzeretti, P.
Malagoli, M.
Zanasi, R.
author_sort Caputo, M.C.
title Calculation of molecular magnetic properties in the isoelectronic series PH2-, PH3 and PH4+
title_short Calculation of molecular magnetic properties in the isoelectronic series PH2-, PH3 and PH4+
title_full Calculation of molecular magnetic properties in the isoelectronic series PH2-, PH3 and PH4+
title_fullStr Calculation of molecular magnetic properties in the isoelectronic series PH2-, PH3 and PH4+
title_full_unstemmed Calculation of molecular magnetic properties in the isoelectronic series PH2-, PH3 and PH4+
title_sort calculation of molecular magnetic properties in the isoelectronic series ph2-, ph3 and ph4+
url http://hdl.handle.net/20.500.12110/paper_01661280_v287_nC_p77_Caputo
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AT malagolim calculationofmolecularmagneticpropertiesintheisoelectronicseriesph2ph3andph4
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