The perturbed Hartree-Fock scheme is applied to rationalize the nuclear spin–spin coupling constants in methanol molecule. The theoretical predictions are partially successful, sign and relative magnitude of the various coupling constants being correctly estimated. The coupled HF method overestimates the Fermi contact contribution to total coupling constants, which is possibly due to electron correlation effects and to convergence problems of the perturbation scheme. The relative importance of the commonly neglected spin–orbit contribution is demonstrated. The dependence of computed values on the molecular configuration is discussed; the reliability of the geometric approximation to coupling constants is tested with good results for the spin–orbit contribution.

Calculation of Nuclear Spin-Spin Coupling Constants in Methanol Molecule / Lazzeretti, Paolo. - In: THE JOURNAL OF CHEMICAL PHYSICS. - ISSN 0021-9606. - STAMPA. - 71:(1979), pp. 2514-2521.

Calculation of Nuclear Spin-Spin Coupling Constants in Methanol Molecule

LAZZERETTI, Paolo
1979

Abstract

The perturbed Hartree-Fock scheme is applied to rationalize the nuclear spin–spin coupling constants in methanol molecule. The theoretical predictions are partially successful, sign and relative magnitude of the various coupling constants being correctly estimated. The coupled HF method overestimates the Fermi contact contribution to total coupling constants, which is possibly due to electron correlation effects and to convergence problems of the perturbation scheme. The relative importance of the commonly neglected spin–orbit contribution is demonstrated. The dependence of computed values on the molecular configuration is discussed; the reliability of the geometric approximation to coupling constants is tested with good results for the spin–orbit contribution.
1979
71
2514
2521
Calculation of Nuclear Spin-Spin Coupling Constants in Methanol Molecule / Lazzeretti, Paolo. - In: THE JOURNAL OF CHEMICAL PHYSICS. - ISSN 0021-9606. - STAMPA. - 71:(1979), pp. 2514-2521.
Lazzeretti, Paolo
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11380/454485
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