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Influence of the INDO parameterization on the indirect spin–spin coupling constants as calculated by the FPT INDO method
Author(s) -
Contreras R. H.,
Engelmann A. R.,
Scuseria G. E.,
Facelli J. C.
Publication year - 1980
Publication title -
organic magnetic resonance
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0030-4921
DOI - 10.1002/mrc.1270130216
Subject(s) - coupling constant , fermi contact interaction , perturbation theory (quantum mechanics) , spin (aerodynamics) , perturbation (astronomy) , coupling (piping) , chemistry , fermi gamma ray space telescope , physics , atomic physics , materials science , condensed matter physics , quantum mechanics , thermodynamics , hyperfine structure , metallurgy
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.