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Accuracy of transition states of many-electron systems on the basis of a quantum-statisticalab initio theory

  • Atomic and Molecular Physics
  • Published:
Acta Physica Academiae Scientiarum Hungaricae

Abstract

TheThomas-Fermi-Dirac (TFD) and theThomas-Fermi-Dirac-Gombás (TFDG) models of many-electron systems have been applied to compare the accuracy ofSlater’s transition state with that of the generalized transition state ofWilliams, de Groot andSommers (WdGS). For three noble gas atoms taken as examples the error ofSlater’s ionization energy is about 3–4 per cent of the exact TFD, or TFDG, ionization energy, whereas the same error of the WdGS ionization energy is only a small fraction of one per cent.

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References

  1. P. Hohenberg andW. Kohn, Phys. Rev.,136, B864, 1964.

    Article  ADS  MathSciNet  Google Scholar 

  2. W. Kohn andL. J. Sham, Phys. Rev.,140, A1133, 1965;R. Gáspár, Acta Phys. Hung.,3, 263, 1954.

    Article  ADS  MathSciNet  Google Scholar 

  3. L. Hedin andB. I. Lundqvist, J. Phys. C,4, 2064, 1971.

    Article  ADS  Google Scholar 

  4. J. C. Slater in: Computational Methods in Band Theory ed. by P. M. Marcus, J. F. Janak and A. R. Williams, Plenum Press, New York, 1971.

    Google Scholar 

  5. J. C. Slater, Quantum Theory of Molecules and Solids, Vol. 4, Mc Graw-Hill Book Comp., Inc., New York, 1974.

    Google Scholar 

  6. A. R. Williams, R. A. de Groot andC. B. Sommers, J. Chem. Phys.,63, 628, 1975.

    Article  ADS  Google Scholar 

  7. P. A. M. Dirac, Proc. Cambridge Phil. Soc.,26, 376, 1930.

    Article  MATH  Google Scholar 

  8. P. Gombás, Die statistische Theorie des Atoms und ihre Anwendungen, Springer-Verlag, Vienna, 1949.

    MATH  Google Scholar 

  9. H. Margenau andG. M. Murphy, The Mathematics of Physics and Chemistry, 2nd ed., D. Van Nostrand Comp., New York, 1950.

    Google Scholar 

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Authors and Affiliations

  1. Institute of Physical Chemistry of the Polish Academy of Sciences, Warsaw, Poland

    S. Olszewski

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  1. S. Olszewski
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Olszewski, S. Accuracy of transition states of many-electron systems on the basis of a quantum-statisticalab initio theory. Acta Physica 50, 125–129 (1981). https://doi.org/10.1007/BF03157964

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  • DOI: https://doi.org/10.1007/BF03157964

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