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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. © 1982 Springer-Verlag.

Registro:

Documento: Artículo
Título:Unrestricted Hartree-Fock instabilities in nuclear spin-spin coupling calculations. The MNDO method
Autor:Scuseria, G.E.; Engelmann, A.R.; Contreras, R.H.
Filiación:Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Pabellón 1, Buenos Aires, 1428, Argentina
Palabras clave:MNDO; NMR spin-spin coupling constants; UHF instabilities
Año:1982
Volumen:61
Número:1
Página de inicio:49
Página de fin:57
DOI: http://dx.doi.org/10.1007/BF00573864
Título revista:Theoretica Chimica Acta
Título revista abreviado:Theoret. Chim. Acta
ISSN:00405744
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00405744_v61_n1_p49_Scuseria

Referencias:

  • Kowalewski, J., (1977) Prog. NMR Spectroscopy, 11, p. 1
  • Kowalewski, J., Laaksonen, A., (1979) J. Chem. Phys., 71, p. 2896
  • Pople, J.A., McIver, J.W., Ostlund, N.S., (1968) J. Chem. Phys., 49, p. 2960
  • Blizzard, A.C., Santry, D.P., (1971) J. Chem. Phys., 55, p. 950
  • Thoen, K., Swanstrøm, P., (1973) Mol. Phys., 26, p. 735
  • Denis, A., Malrieu, J.P., Double perturbation calculations of spin-spin coupling constants using localized orbitals (1972) Molecular Physics, 23, p. 581
  • Contreras, R.H., Engelmann, A.R., Scuseria, G.E., Facelli, J.C., Influence of the INDO parameterization on the indirect spin-spin coupling constants as calculated by the FPT INDO method (1980) Organic Magnetic Resonance, 13, p. 137
  • Facelli, J.C., Contreras, R.H., Inclusion of hydrogenp orbitals in the semiempirical calculation of NMR parameters. I. Influence on the FPT INDO spin-spin coupling constants (1980) International Journal of Quantum Chemistry, 18, p. 1175
  • Tarpø, A., Bildsøe, H., Schaumburg, K., (1977) Acta Chem. Scand. Ser., 31 A, p. 6
  • Dewar, M.J.S., Landman, D., Suck, S.H., Weiner, P.K., (1977) J. Am. Chem. Soc., 99, p. 3951
  • Pandey, P.K.K., Chandra, P., (1978) Theoret. Chim. Acta (Berl.), 50, p. 211
  • Scuseria, G.E., Contreras, R.H., Unrestricted Hartree-Fock instabilities in semiempirical CNDO/S and INDO/S calculations of spin-spin coupling constants (1981) Theoretica Chimica Acta, 59, p. 437
  • Archirel, P., Barbier, C., (1978) J. Chim. Phys., 75, p. 1003
  • Dewar, J.M.S., Thiel, W., (1977) J. Am. Chem. Soc., 99, p. 4899
  • Fadeeva, V.N., (1959) Computational methods of linear algebra, , Dover, New York
  • Chambaud, G., Levy, B., Millie, P., (1978) Theoret. Chim. Acta (Berl.), 48, p. 104
  • Scuseria, G. E., Facelli, J. C., Giribet, C., Contreras, R. H.: to be published; Engelmann, A.R., Contreras, R.H., Facelli, J.C., (1981) Theoret. Chim. Acta (Berl.), 59, p. 17
  • Thiel, W., (1978) QCPE, 10, p. 353
  • Pople, J.A., Gordon, M., (1967) J. Am. Chem. Soc., 89, p. 4253
  • Pople, J.A., Beveridge, D.L., (1970) Approximate Molecular Orbital Theory, , McGraw-Hill, New York

Citas:

---------- APA ----------
Scuseria, G.E., Engelmann, A.R. & Contreras, R.H. (1982) . Unrestricted Hartree-Fock instabilities in nuclear spin-spin coupling calculations. The MNDO method. Theoretica Chimica Acta, 61(1), 49-57.
http://dx.doi.org/10.1007/BF00573864
---------- CHICAGO ----------
Scuseria, G.E., Engelmann, A.R., Contreras, R.H. "Unrestricted Hartree-Fock instabilities in nuclear spin-spin coupling calculations. The MNDO method" . Theoretica Chimica Acta 61, no. 1 (1982) : 49-57.
http://dx.doi.org/10.1007/BF00573864
---------- MLA ----------
Scuseria, G.E., Engelmann, A.R., Contreras, R.H. "Unrestricted Hartree-Fock instabilities in nuclear spin-spin coupling calculations. The MNDO method" . Theoretica Chimica Acta, vol. 61, no. 1, 1982, pp. 49-57.
http://dx.doi.org/10.1007/BF00573864
---------- VANCOUVER ----------
Scuseria, G.E., Engelmann, A.R., Contreras, R.H. Unrestricted Hartree-Fock instabilities in nuclear spin-spin coupling calculations. The MNDO method. Theoret. Chim. Acta. 1982;61(1):49-57.
http://dx.doi.org/10.1007/BF00573864