CALCULATION OF MOLECULAR MAGNETIC-PROPERTIES IN THE ISOELECTRONIC SERIES PH2-, PH3 AND PH4-
Articolo
Data di Pubblicazione:
1993
Citazione:
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. [10.1016/0166-1280(93)87206-S]
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.
Tipologia CRIS:
Articolo su rivista
Keywords:
MOLECULAR MAGNETIC-PROPERTIES; ISOELECTRONIC SERIES PH2-; PH3 AND PH4-
Elenco autori:
Caputo, Mc; Ferraro, Mb; Bochicchio, Rc; Lazzeretti, Paolo; Malagoli, M; Zanasi, Roberto
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