Deuteron magnetic resonance studies. Part 5.—Interpretation of deuteron quadrupole coupling constants using a localized orbital model

Abstract

Deuteron quadrupole coupling constants for formaldehyde, formic acid and the formate ion are analysed in a basis of “localized molecular orbitals”. The computed data can be well represented in terms of a model where each electron pair is represented as a point charge residing at the “centroid” of the charge distribution of one of the localized orbitals, which leads to a simple geometric interpretation of the corresponding deuteron electric field gradients.