Examples of the Study of Polyatomic Molecules

  • Rudolf Zahradník
  • Rudolf Polák


As far as quantum chemical studies of the electronic structure of molecules are concerned, modern techniques focus attention on semiempirical and nonempirical methods, in which all the valence electrons (CNDO-type methods) or all the electrons in general (“ab initio” methods) are explicitly considered. The semiempirical methods are rather easily applicable, but they sometimes fail quantitatively or even qualitatively, their chief.disadvantage being the limited region of application of the individual versions of the SCF method. It is evident, however, that there is a great number of problems in chemistry that can be successfully studied using simple empirical methods considering all the valence electrons or only the π electrons.


Valence Electron Orbital Energy Covalent Crystal Benzenoid Hydrocarbon Molecular Diagram 
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Copyright information

© Rudolf Zahradník, Rudolf Polák 1980

Authors and Affiliations

  • Rudolf Zahradník
    • 1
  • Rudolf Polák
    • 1
  1. 1.J. Heyrovský Institute of Physical Chemistry and ElectrochemistryCzechoslovak Academy of SciencesPragueCzech

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