The geometric aproximation is used within the framework of triple perturbation theory to evaluate the contributions to nuclear spin-spin coupling constants in the water molecule provided by the Fermi contact, the spin-orbit, and the spin-dipolar interactions. The results, obtained with SCF wave functions expanded over Gaussian basis sets of increasing quality, are compared with corresponding coupled Hartree-Fock estimates. The limits of the geometric approximation to coupling constants are discussed.

Geometric approximation to nuclear spin-spin coupling constants in the water molecule / Lazzeretti, Paolo. - In: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY. - ISSN 0020-7608. - STAMPA. - 15:(1979), pp. 181-196.

Geometric approximation to nuclear spin-spin coupling constants in the water molecule

LAZZERETTI, Paolo
1979

Abstract

The geometric aproximation is used within the framework of triple perturbation theory to evaluate the contributions to nuclear spin-spin coupling constants in the water molecule provided by the Fermi contact, the spin-orbit, and the spin-dipolar interactions. The results, obtained with SCF wave functions expanded over Gaussian basis sets of increasing quality, are compared with corresponding coupled Hartree-Fock estimates. The limits of the geometric approximation to coupling constants are discussed.
1979
15
181
196
Geometric approximation to nuclear spin-spin coupling constants in the water molecule / Lazzeretti, Paolo. - In: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY. - ISSN 0020-7608. - STAMPA. - 15:(1979), pp. 181-196.
Lazzeretti, Paolo
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11380/454589
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