The anisotropy of the nuclear spin–spin coupling tensor relative to H–H and X–H (X = O, N, C) interactions is investigated through extended ab initio calculations on the molecules H2O, NH3, and CH4. Spin–orbit, spin–dipolar, and Fermi contact-spin–dipolar cross terms are accounted for in the coupled Hartree–Fock perturbative scheme. The major role played by the Fermi contact-spin–dipolar cross term is ascertained. A large discrepancy emerges between theoretical and experimental anisotropy for the CH coupling, which evidences the need for further careful analyses of the measured data.
Anisotropy of the nuclear spin-spin coupling tensor in water, ammonia, and methane molecules / Lazzeretti, Paolo; R., Zanasi. - In: THE JOURNAL OF CHEMICAL PHYSICS. - ISSN 0021-9606. - STAMPA. - 77:(1982), pp. 2448-2453.
Anisotropy of the nuclear spin-spin coupling tensor in water, ammonia, and methane molecules.
LAZZERETTI, Paolo;
1982
Abstract
The anisotropy of the nuclear spin–spin coupling tensor relative to H–H and X–H (X = O, N, C) interactions is investigated through extended ab initio calculations on the molecules H2O, NH3, and CH4. Spin–orbit, spin–dipolar, and Fermi contact-spin–dipolar cross terms are accounted for in the coupled Hartree–Fock perturbative scheme. The major role played by the Fermi contact-spin–dipolar cross term is ascertained. A large discrepancy emerges between theoretical and experimental anisotropy for the CH coupling, which evidences the need for further careful analyses of the measured data.
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