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Comparison of MO LCAO and free-electron results for the π-spectra of azacyclic compounds

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Abstract

Energy levels and π-electron transition energies have been calculated by the free-electron method for pyrazine, pyrimidine, pyridazine, s-triazine, and s-tetrazine. Allowance is made for the inductive effects of the N atoms by the introduction of additional potential wells at the sites of the N atoms. The results are compared with those from MO LCAO calculations.

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Authors and Affiliations

  1. Saratov State University, USSR

    V. I. Berezin & S. K. Potapov

Authors
  1. V. I. Berezin
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  2. S. K. Potapov
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We are indebted to M. A. Kovner for interest.

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Berezin, V.I., Potapov, S.K. Comparison of MO LCAO and free-electron results for the π-spectra of azacyclic compounds. Soviet Physics Journal 10, 10–13 (1967). https://doi.org/10.1007/BF00819742

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  • DOI: https://doi.org/10.1007/BF00819742

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