Paramagnetic contributions to the NMR shielding constants of 1H and 17O in water by triple perturbation theory
Articolo
Data di Pubblicazione:
1978
Citazione:
Paramagnetic contributions to the NMR shielding constants of 1H and 17O in water by triple perturbation theory / Lazzeretti, Paolo. - In: CHEMICAL PHYSICS LETTERS. - ISSN 0009-2614. - STAMPA. - 59:(1978), pp. 261-264. [10.1016/0009-2614(78)89091-3]
Abstract:
Triple perturbation theory is applied to evaluate the paramagnetic contributions to the NMR shielding constants of proton and oxygen in the water molecule, starting from SCF wavefunctions ofincreasing accuracy. The results computed assuming the gauge of the vector potential on the center of mass are quite for 1H and 17O. Only the xx component of the paramagnetic shielding of 17O diverges significantly from the coupled Hartree-Fock estimate.
Tipologia CRIS:
Articolo su rivista
Keywords:
Paramagnetic contributions; NMR shielding constants; 1H and 17O; water; triple perturbation theory
Elenco autori:
Lazzeretti, Paolo
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