Estimate of atomization enthalpies in CNDO/2 calculations

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

  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.

     

Keywords

Enthalpy Approximation Method Satisfactory Agreement Empirical Parameter Nitro Compound 

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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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