Theoretica chimica acta

, Volume 37, Issue 4, pp 319–327 | Cite as

Applications of the group function method

IV. CNDO calculations using valence bond structures
  • Cecilia M. Meerman
  • W. J. van der Hart
Commentationes

Abstract

The general formulae for wave functions based on separated groups, given in a previous paper, are applied in a CNDO calculation of the ground state energy of a number of simple hydrocarbons and hydrocarbon radicals. It is shown that this approach compares favourably with the usual MO-CNDO method both with regard to the ground state energy and the interpretation in terms of chemical bonding. The results for ethane appear to be in fundamental agreement with the discussion of the origin of the barrier of rotation given by Sovers, Kern, Pitzer and Karplus. Regarding spin densities it turns out that the experimental splitting constants can be reproduced to the same level of accuracy as in the usual MO-CNDO method without using an abnormally low coupling constant.

Key words

Group functions Valence bond Barrier of rotation Spin density 

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Copyright information

© Springer-Verlag 1975

Authors and Affiliations

  • Cecilia M. Meerman
    • 1
  • W. J. van der Hart
    • 1
  1. 1.Department of Theoretical Organic ChemistryUniversity of LeidenThe Netherlands

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