ISSN:
1432-2234
Keywords:
UHF instabilities
;
MNDO
;
NMR spin-spin coupling constants
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract The MNDO wavefunction is used to calculate the Fermi contact term of nuclear spin-spin coupling constants. Owing to the presence of non-singlet unrestricted Hartree-Fock instabilities of the wavefunction, convergence problems arise in a rather large set of molecules, especially those containing π molecular orbitals. A special technique to cope with this situation is presented. The MNDO π and σ transmitted components of the coupling constants in the ethylene molecule are also calculated and compared with those previously obtained with the INDO and INDO/S methods.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF00573864
