The chemical shift. I. Approximate theory and application to first row binary fluorides
- 15 November 1970
- journal article
- Published by Canadian Science Publishing in Canadian Journal of Chemistry
- Vol. 48 (22) , 3498-3503
- https://doi.org/10.1139/v70-585
Abstract
Starting from the approximations of the i.n.d.o.-l.c.a.o.-s.c.f. method and using approximate Hartree–Fock perturbation theory, a method has been developed whereby the nuclear shielding of a nucleus for a first row element may be estimated. The method avoids the use of the average energy approximation. The method is demonstrated by calculating the 19F chemical shifts in the first row binary fluorides relative to the fluorine molecule.Keywords
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