✍ Scribed by R. H. Contreras; A. R. Engelmann; G. E. Scuseria; J. C. Facelli
No coin nor oath required. For personal study only.
Alterations have been introduced in the semi‐empirical INDO parameters in order to study their influence on the Fermi contact term of the indirect spin–spin coupling constants as calculated by the finite perturbation theory (FPT). For this purpose a set of molecules containing hydrogen, carbon and/or fluorine has been selected. In general, most coupling constants are found to be much more sensitive than other molecular properties to small changes in the INDO parameters. This sensitivity depends strongly on the particular calculated coupling constant. In most cases the uncertainty in the INDO parameters leads to uncertainties in the coupling constants which are much greater than their experimental errors.
📜 SIMILAR VOLUMES
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