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.
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.
Paramagnetic contributions to the NMR shielding constants of 1H and 17O in water by triple perturbation theory
LAZZERETTI, Paolo
1978
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.
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