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Theoretica chimica acta

, Volume 33, Issue 4, pp 323–328 | Cite as

Electronic structure of saturated hydrocarbons in the semiempirical equivalent orbital method

1. Matrix elements in valence approximation from data for CH4, C2H6 and diamond
  • P. N. Dyachkov
  • A. A. Levin
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Abstract

The problem of matrix elements of the Hartree-Fock Hamiltonian for saturated hydrocarbons in the EO method is considered. It is stated, that all the proposed scales of such parameters are incomplete or lead to an incorrect band structure of diamond. It is shown that the data on the band structure of diamond may be useful to obtain the full scale of the parameters for the calculations of the electronic structure of hydrocarbons.

Key words

CH4 C2H6 Diamond Saturated hydrocarbons, electronic structure of ∼ 

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Copyright information

© Springer-Verlag 1974

Authors and Affiliations

  • P. N. Dyachkov
    • 1
  • A. A. Levin
    • 1
  1. 1.Institute of General and Inorganic ChemistryAcademy of SciencesMoskwaUSSR

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