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Correlations in Atoms and Molecules

  • P. Fulde
Part of the Springer Series in Solid-State Sciences book series (SSSOL, volume 100)

Abstract

Electron correlations have a strong influence on the bonding properties of atoms. Although the correlation energy is usually very small compared to the large SCF energy, it is often of the same order of magnitude as the energy differences one wants to calculate. An example is the binding energy of atoms in molecules, to which correlations contribute considerably. They should therefore be considered an important ingredient of chemical bonding.

Keywords

Valence Electron Electron Correlation Correlation Energy Hydrocarbon Molecule Simple Analytic Expression 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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References

  1. 8.1
    D.C. Mattis: The Theory of Magnetism I, Springer Ser. Solid-State Sci., Vol. 17 (Springer, Berlin, Heidelberg 1981)CrossRefGoogle Scholar
  2. 8.2
    A. Veillard, E. Clementi: J. Chem. Phys. 49, 2415 (1968)ADSCrossRefGoogle Scholar
  3. 8.3
    Periodic Table (Sargent-Welch Scientific Company, Shokie, IL 1979)Google Scholar
  4. 8.4
    R.T. Sanderson: Chemical Bonds and Bond Energy, 2nd edn. (Academic, New York 1976)Google Scholar
  5. 8.5
    K.B. Wenzel, J. Zabolitzky, K. Szalewicz, B. Jeziorski, H.J. Monkhorst: J. Chem. Phys. 85, 3964 (1986)ADSCrossRefGoogle Scholar
  6. 8.6
    G. Stollhoff, P. Fulde: J. Chem. Phys. 73, 4548 (1980)ADSCrossRefGoogle Scholar
  7. 8.7
    R. Ahlrichs, F. Driessler, H. Lischka, V. Staemmler, W. Kutzelnigg: J. Chem. Phys. 62, 1235 (1975)ADSCrossRefGoogle Scholar
  8. 8.8
    J.W. Linnett: The Electronic Structure of Molecules (Methuen, London 1966)Google Scholar
  9. 8.9
    M. Chaumet, P. Fulde: J. Chem. Phys. 95, 2577 (1991)ADSCrossRefGoogle Scholar
  10. 8.10
    K. Rościszewski, M. Chaumet, P. Fulde: Chem. Phys. 143, 47 (1990)CrossRefGoogle Scholar
  11. 8.11
    M. Scholz, H.-J. Köhler: Quantenchemische Näherungsverfahren und ihre Anwendung in der organischen Chemie, in Quantenchemie — Ein Lehrgang, ed. by W. Haberditzl, M. Scholz, L. Zülicke (VEB Deutscher Verlag der Wissenschaften, Berlin 1981)Google Scholar
  12. 8.12
    J.N. Murrell, A.J. Harget: Semi-empirical Self-consistent-Field Molecular Orbital Theory of Molecules (Wiley-Interscience, London 1972)Google Scholar
  13. 8.13
    G. Stollhoff, P. Vasilopoulos: J. Chem. Phys. 84, 2744 (1986)ADSCrossRefGoogle Scholar
  14. 8.14
    A.M. Oles, F. Pfirsch, P. Fulde and M. Böhm: J. Chem. Phys. 85, 5183 (1986)ADSCrossRefGoogle Scholar
  15. 8.15
    F. Pfirsch, M.C. Böhm, P. Fulde: Z. Phys. B 60, 171 (1985)ADSCrossRefGoogle Scholar
  16. 8.16
    F. Pfirsch: Ph.D. Thesis, Technische Hochschule Darmstadt (1986)Google Scholar
  17. 8.17
    G. Verhaegen, C.M. Moser: J. Phys. B 3, 478 (1970)ADSCrossRefGoogle Scholar
  18. 8.18
    P.G. Declaux, C.M. Moser, G. Verhaegen: J. Phys. B 4, 296 (1971)ADSCrossRefGoogle Scholar
  19. 8.19
    J. Lievin, J. Breulet, G. Verhaegen: Theor. Chim. Acta 60, 339 (1981)CrossRefGoogle Scholar
  20. 8.20
    D. Cremer: J. Comput. Chem. 3, 165 (1982)CrossRefGoogle Scholar
  21. 8.21
    A.M. Oleś, F. Pfirsch, P. Fulde, M. Böhm: Z. Phys. B 66, 359 (1987)ADSCrossRefGoogle Scholar
  22. 8.22
    G. König, G. Stollhoff: J. Chem. Phys. 91, 2993 (1989)ADSCrossRefGoogle Scholar
  23. 8.23
    H. Kuhn: Helv. Chim. Acta 31, 1441 (1948)CrossRefGoogle Scholar
  24. 8.24
    H.C. Longuet-Higgins, L. Salem: Proc. R. Soc. London A 251, 172 (1959)ADSCrossRefGoogle Scholar
  25. 8.25
    J. Paldus, J. Cizek: Phys. Rev. A 2, 2268 (1970)ADSCrossRefGoogle Scholar
  26. 8.26
    L. Piela, J.M. André, J.-L. Bredas, J. Delhalle: Int. J. Quantum Chem., Symp. 14, 405 (1980)Google Scholar
  27. 8.27
    S. Suhai: J. Chem. Phys. 73, 3843 (1980)ADSCrossRefGoogle Scholar
  28. 8.28
    J.-L. Calais: Adv. Quantum Chem. 17, 225 (1985)ADSCrossRefGoogle Scholar
  29. 8.29
    G. König, G. Stollhoff: Phys. Rev. Lett. 65, 1239 (1990)ADSCrossRefGoogle Scholar
  30. 8.30
    R.E. Peierls: Quantum Theory of Solids (Clarendon, London 1955)MATHGoogle Scholar
  31. 8.31
    W.P. Su, J.R. Schrieffer, A J. Heeger: Phys. Rev. Lett. 42, 1698 (1979); Phys. Rev. B 22, 2099 (1980)ADSCrossRefGoogle Scholar
  32. 8.32
    B.T. Pickup, O. Goscinski: Mol. Phys. 26, 1013 (1973); see also O. Goscinski: In Horizons in Quantum Chemistry, ed. by K. Fukui, B. Pullman (Reidel, Dordrecht 1980)ADSCrossRefGoogle Scholar
  33. 8.33
    J. Linderberg, Y. Öhrn: Propagators in Quantum Chemistry (Academic, London 1973)Google Scholar
  34. 8.34
    L.S. Cederbaum, W. Domcke, J. Schirmer, W. von Niessen: Phys. Scr. 21, 481 (1980)ADSCrossRefGoogle Scholar
  35. 8.35
    L.S. Cederbaum, W. Domcke: Adv. Chem. Phys. 36, 205 (1977)CrossRefGoogle Scholar
  36. 8.36
    G. Wendin: Breakdown of the One-Electron Pictures in Photoelectron Spectra, Structure and Bonding, Vol. 45 (Springer, Berlin, Heidelberg 1981)Google Scholar
  37. 8.37
    L.S. Cederbaum, W. Domcke, J. Schirmer, W. von Niessen: Adv. Chem. Phys. 65, 115 (1986)CrossRefGoogle Scholar

Copyright information

© Springer-Verlag Berlin Heidelberg 1995

Authors and Affiliations

  • P. Fulde
    • 1
  1. 1.MPI für Physik Komplexer SystemeDresdenGermany

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