Ab initio coupled Hartree-Fock perturbation theory has been used to evaluate magnetic susceptibility and magnetic shielding tensors of P-31 and H-1 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.
CALCULATION OF MOLECULAR MAGNETIC-PROPERTIES IN THE ISOELECTRONIC SERIES PH2-, PH3 AND PH4- / Caputo, Mc; Ferraro, Mb; Bochicchio, Rc; Lazzeretti, Paolo; Malagoli, M; Zanasi, Roberto. - In: JOURNAL OF MOLECULAR STRUCTURE. THEOCHEM. - ISSN 0166-1280. - STAMPA. - 106:(1993), pp. 77-88.
CALCULATION OF MOLECULAR MAGNETIC-PROPERTIES IN THE ISOELECTRONIC SERIES PH2-, PH3 AND PH4-
LAZZERETTI, Paolo;
1993
Abstract
Ab initio coupled Hartree-Fock perturbation theory has been used to evaluate magnetic susceptibility and magnetic shielding tensors of P-31 and H-1 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.
Pubblicazioni consigliate
I metadati presenti in IRIS UNIMORE sono rilasciati con licenza Creative Commons CC0 1.0 Universal, mentre i file delle pubblicazioni sono rilasciati con licenza Attribuzione 4.0 Internazionale (CC BY 4.0), salvo diversa indicazione.
In caso di violazione di copyright, contattare Supporto Iris
