✍ Scribed by Preben Albertsen; Poul Jørgensen; Danny L. Yeager
No coin nor oath required. For personal study only.
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.
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## 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 finite perturbation method is apptied to the calculation of the anisotropy of the indirect nuclear spin-spin coupling constants. For CXQF, all the elements of the tialculated coupling tensors become larger than those reported in Paper I of this series. However. for the C-H coupling anisotropy. t
Non-empirical calculations using the equations-of-motion approach are reported for iJ( 15Nt5N) in hydrazine, diazene, isodiazene, the azide anion, and nitrogen. Irrespective of the single or multiple nature of the bond between the nitrogens, iJ( isNi5N) should be negative in all compounds. The only