✍ Scribed by P. Lazzeretti
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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.
📜 SIMILAR VOLUMES
## Abstract We present calculations of indirect nuclear spin–spin coupling constants in large molecular systems, performed using density functional theory. Such calculations, which have become possible because of the use of linear‐scaling techniques in the evaluation of the Coulomb and exchange‐cor
The multiconfigurational coupled Hartree-Fock expression for the Fermi contact contnbution to the indirect nuclear spin-spin coupling constants is derived. Numerical calculations on Hz and FH indicate that the nuclear spin-spin coupling is \er)i difficult to describe in finite basis set calculations