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-
ZANASI, Riccardo
1993-01-01
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.File in questo prodotto:
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