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.
77
2448
2453
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.
Lazzeretti, Paolo; R., Zanasi
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/11380/454513
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