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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. © 1981 Springer-Verlag.

Registro:

Documento: Artículo
Título:Unrestricted Hartree-Fock instabilities in semiempirical CNDO/S and INDO/S calculations of spin-spin coupling constants
Autor:Scuseria, G.E.; Contreras, R.H.
Filiación:Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Pabellón I, Buenos Aires, 1428, Argentina
Palabras clave:CNDO/S; INDO/S; NMR spin-spin coupling constants; UHF instabilities
Año:1980
Volumen:59
Número:4
Página de inicio:437
Página de fin:450
DOI: http://dx.doi.org/10.1007/BF00553399
Título revista:Theoretica Chimica Acta
Título revista abreviado:Theoret. Chim. Acta
ISSN:00405744
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00405744_v59_n4_p437_Scuseria

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Citas:

---------- APA ----------
Scuseria, G.E. & Contreras, R.H. (1980) . Unrestricted Hartree-Fock instabilities in semiempirical CNDO/S and INDO/S calculations of spin-spin coupling constants. Theoretica Chimica Acta, 59(4), 437-450.
http://dx.doi.org/10.1007/BF00553399
---------- CHICAGO ----------
Scuseria, G.E., Contreras, R.H. "Unrestricted Hartree-Fock instabilities in semiempirical CNDO/S and INDO/S calculations of spin-spin coupling constants" . Theoretica Chimica Acta 59, no. 4 (1980) : 437-450.
http://dx.doi.org/10.1007/BF00553399
---------- MLA ----------
Scuseria, G.E., Contreras, R.H. "Unrestricted Hartree-Fock instabilities in semiempirical CNDO/S and INDO/S calculations of spin-spin coupling constants" . Theoretica Chimica Acta, vol. 59, no. 4, 1980, pp. 437-450.
http://dx.doi.org/10.1007/BF00553399
---------- VANCOUVER ----------
Scuseria, G.E., Contreras, R.H. Unrestricted Hartree-Fock instabilities in semiempirical CNDO/S and INDO/S calculations of spin-spin coupling constants. Theoret. Chim. Acta. 1980;59(4):437-450.
http://dx.doi.org/10.1007/BF00553399