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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Detalles Bibliográficos
Autores principales: Caputo, María Cristina, Ferraro, Marta Beatriz, Bochicchio, Roberto Carlos
Publicado: 1993
Acceso en línea:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_01661280_v287_nC_p77_Caputo
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
id paper:paper_01661280_v287_nC_p77_Caputo
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spelling paper:paper_01661280_v287_nC_p77_Caputo2023-06-08T15:15:15Z Calculation of molecular magnetic properties in the isoelectronic series PH2-, PH3 and PH4+ Caputo, María Cristina Ferraro, Marta Beatriz Bochicchio, Roberto Carlos 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. 1993 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_01661280_v287_nC_p77_Caputo 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.
author Caputo, María Cristina
Ferraro, Marta Beatriz
Bochicchio, Roberto Carlos
spellingShingle Caputo, María Cristina
Ferraro, Marta Beatriz
Bochicchio, Roberto Carlos
Calculation of molecular magnetic properties in the isoelectronic series PH2-, PH3 and PH4+
author_facet Caputo, María Cristina
Ferraro, Marta Beatriz
Bochicchio, Roberto Carlos
author_sort Caputo, María Cristina
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+
publishDate 1993
url https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_01661280_v287_nC_p77_Caputo
http://hdl.handle.net/20.500.12110/paper_01661280_v287_nC_p77_Caputo
work_keys_str_mv AT caputomariacristina calculationofmolecularmagneticpropertiesintheisoelectronicseriesph2ph3andph4
AT ferraromartabeatriz calculationofmolecularmagneticpropertiesintheisoelectronicseriesph2ph3andph4
AT bochicchiorobertocarlos calculationofmolecularmagneticpropertiesintheisoelectronicseriesph2ph3andph4
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