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.
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