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Abstract:

The structural dependence of the hydrogen diamagnetic shielding tensor in H2, CH4, NH4+, H2O and HCl has been calculated using MNDO and INDO semiempirical methods. The influence of inner shells as well as two-center integrals are taken into account. Results are found to be in good agreement with ab initio predictions, and in the HCl molecule, with experimental data. © 1981.

Registro:

Documento: Artículo
Título:MNDO and INDO geometrical dependences of the hydrogen diamagnetic shielding tensor of some small molecules
Autor:Ferraro, M.B.; Carrilho, M.V.; Facelli, J.C.; Contreras, R.H.
Filiación:Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Pabellon 1, 1428 Buenos Aires, Argentina
Año:1981
Volumen:86
Número:1-2
Página de inicio:63
Página de fin:67
DOI: http://dx.doi.org/10.1016/0166-1280(81)85070-1
Título revista:Journal of Molecular Structure: THEOCHEM
Título revista abreviado:J. Mol. Struct. THEOCHEM
ISSN:01661280
CODEN:THEOD
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_01661280_v86_n1-2_p63_Ferraro

Referencias:

  • Facelli, Contreras, Scuseria, Engelmann, (1979) J. Mol. Struct., 57, p. 299
  • Pople, Beveridge, Dobosh, (1967) J. Chem. Phys., 47, p. 2026
  • Dewar, Thiel, (1977) J. Am. Chem. Soc., 99, p. 4899
  • Batiz-Hernández, Bernheim, Chapter 2 The isotope shift (1967) Progress in Nuclear Magnetic Resonance Spectroscopy, 3, p. 63
  • Jameson, (1977) J. Chem. Phys., 66, p. 4977
  • Jameson, (1977) J. Chem. Phys., 66, p. 4983
  • Jameson, (1978) J. Chem. Phys., 69, p. 615
  • Jameson, Jameson, (1978) J. Chem. Phys., 69, p. 1655
  • Zeroka, Variation of diamagnetic properties of the hydrogen molecule with internuclear separation (1973) The Journal of Chemical Physics, 59, p. 3835
  • Cook, Davies, Raynes, Bond length dependence of the nuclear magnetic shielding of the hydrogen molecule (1971) Molecular Physics, 21, p. 113
  • Dixon, Claxton, Overill, (1973) J. Magn. Reson., 12, p. 193
  • Claxton, Dixon, Smith, (1973) J. Chem. Soc., 69, p. 186. , Faraday Trans. 2
  • Dixon, Claxton, Smith, (1972) J. Chem. Soc., 12, p. 2158. , Faraday Trans. 2
  • Barfield, Grant, (1977) J. Chem. Phys., 67, p. 3322
  • Ramsey, (1950) Phys. Rev., 78, p. 699
  • Pitzer, Kern, Lipscomb, (1962) J. Chem. Phys., 37, p. 267
  • CNINDO 3.3.3. program, The NMR Program Library, Daresbury Laboratory, Daresbury, Warrington, England; W. Thiel, Program No. 353 QCPE, University of Indiana, Bloomington, Indiana, U.S.A; Raynes, Chadburn, Proton shielding function for hydrogen chloride (1972) Molecular Physics, 24, p. 853
  • Sutton, (1965) Tables of Interatomic Distances, , The Chemical Society, London

Citas:

---------- APA ----------
Ferraro, M.B., Carrilho, M.V., Facelli, J.C. & Contreras, R.H. (1981) . MNDO and INDO geometrical dependences of the hydrogen diamagnetic shielding tensor of some small molecules. Journal of Molecular Structure: THEOCHEM, 86(1-2), 63-67.
http://dx.doi.org/10.1016/0166-1280(81)85070-1
---------- CHICAGO ----------
Ferraro, M.B., Carrilho, M.V., Facelli, J.C., Contreras, R.H. "MNDO and INDO geometrical dependences of the hydrogen diamagnetic shielding tensor of some small molecules" . Journal of Molecular Structure: THEOCHEM 86, no. 1-2 (1981) : 63-67.
http://dx.doi.org/10.1016/0166-1280(81)85070-1
---------- MLA ----------
Ferraro, M.B., Carrilho, M.V., Facelli, J.C., Contreras, R.H. "MNDO and INDO geometrical dependences of the hydrogen diamagnetic shielding tensor of some small molecules" . Journal of Molecular Structure: THEOCHEM, vol. 86, no. 1-2, 1981, pp. 63-67.
http://dx.doi.org/10.1016/0166-1280(81)85070-1
---------- VANCOUVER ----------
Ferraro, M.B., Carrilho, M.V., Facelli, J.C., Contreras, R.H. MNDO and INDO geometrical dependences of the hydrogen diamagnetic shielding tensor of some small molecules. J. Mol. Struct. THEOCHEM. 1981;86(1-2):63-67.
http://dx.doi.org/10.1016/0166-1280(81)85070-1