Calculation of molecular magnetic properties in the isoelectronic series PH2-, PH3 and PH4+
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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1993
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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 |
_version_ |
1768545505995915264 |