Estimate of atomization enthalpies in CNDO/2 calculations

  • A. V. Belik
  • V. A. Shlyapochnikov
Brief Communications


  1. 1.

    Using the CNDO/2 approximation method, a scheme was proposed for estimating the atomization enthalpies of compounds, which was called the “valence” approximation.

  2. 2.

    The empirical parameters of K were determined on the basis of a number of simple molecules that belong to different classes of compounds.

  3. 3.

    A satisfactory agreement of the calculated and experimental atomization enthalpies was obtained for the molecules of nitro compounds as the “valence” approximation.



Enthalpy Approximation Method Satisfactory Agreement Empirical Parameter Nitro Compound 
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Literature cited

  1. 1.
    A. V. Belik, R. Z. Zakharyan, and V. A. Shlyapochnikov, Izv. Akad. Nauk SSSR, Ser. Khim.,1976, 1714.Google Scholar
  2. 2.
    J. A. Pople, D. P. Santry, and G. A. Segal, J. Chem. Phys.,43, S129 (1965); J. A. Pople and G. A. Segal, J. Chem. Phys.,43, S136 (1965).Google Scholar
  3. 3.
    J. M. A. Howell, Stadia Univ. Babes-Bolyai, Ser. Chem.,15, 87 (1970).Google Scholar
  4. 4.
    G. W. Stewart, Comm. of ACM,13, 365 (1970).Google Scholar
  5. 5.
    H. Fisher and H. Kollmar, Theor. Chim. Acta,16, 163 (1970).Google Scholar
  6. 6.
    P. Pulay, J. Mol. Phys.,17, 197 (1969); P. Pulay and F. Török, J. Mol. Phys.,25, 1153 (1973).Google Scholar
  7. 7.
    A. V. Belik and V. A. Shlyapochnikov, Izv. Akad. Nauk SSSR, Ser. Khim.,1977, 2798.Google Scholar
  8. 8.
    Yu. A. Lebedev, E. A. Miroshnichenko, and Yu. K. Knobel', Thermochemistry of Nitro Compounds [in Russian], “Nauka” (1970); V. I. Pepekin, M. N. Makhov, and Yu. A. Lebedev, Dokl. Akad. Nauk SSSR,232, 852 (1977).Google Scholar
  9. 9.
    Handbook of Chemistry [in Russian], Vol. 1, Khimiya (1971); A. J. Gordon and R. A. Ford, Chemist's Companion: A Handbook of Practical Data, Techniques, and References, Wiley-Interscience (1973).Google Scholar
  10. 10.
    D. R. Stull et al., Chemical Thermodynamics of Organic Compounds, Wiley-Qiterscience (1969); S. R. Sarner, Propellant Chemistry, Van Nostrand-Reinhold (1966).Google Scholar
  11. 11.
    L. V. Gurvich, G. V. Karachevtsev, V. N. Kondrat'ev, Yu. A. Lebedev, V. A. Medvedev, V. K. Potapov, and Yu. S. Khodeev, Rupture Energies of Chemical Bonds. Ionization Potentials and Electron Affinity [in Russian], Nauka (1974).Google Scholar

Copyright information

© Plenum Publishing Corporation 1978

Authors and Affiliations

  • A. V. Belik
    • 1
  • V. A. Shlyapochnikov
    • 1
  1. 1.N. D. Zelinskii Institute of Organic ChemistryAcademy of Sciences of the USSRMoscow

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