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

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.
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/11386/3133127
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