GEOMETRIC APPROXIMATION TO NUCLEAR SPIN-SPIN COUPLING-CONSTANTS IN THE WATER MOLECULE

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. Copyright © 1979 John Wiley & Sons, Inc.