ISSN:
1432-2234
Keywords:
UHF instabilities
;
CNDO/S
;
INDO/S
;
NMR spin-spin coupling constants
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract It is shown that non-convergent calculations of the Fermi contact term of spin-spin coupling constants within the self-consistent and finite perturbation schemes used to solve the coupled Hartree-Fock equations, are originated in non-singlet Hartree-Fock instabilities of the closed-shell restricted Hartree-Fock wavefunction. In CNDO/S and INDO/S wavefunctions, where the electronic system response has been successfully reproduced, all investigated molecules containing π MOs were found to be unstable. Results of spin-spin coupling constants are given and compared with experimental as well as FP and SOS INDO values.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF00553399
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