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
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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
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Palabras clave: | CNDO/S; INDO/S; NMR spin-spin coupling constants; UHF instabilities |
Año: | 1980
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Volumen: | 59
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Número: | 4
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Página de inicio: | 437
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Página de fin: | 450
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DOI: |
http://dx.doi.org/10.1007/BF00553399 |
Título revista: | Theoretica Chimica Acta
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Título revista abreviado: | Theoret. Chim. Acta
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ISSN: | 00405744
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Registro: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00405744_v59_n4_p437_Scuseria |
Referencias:
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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