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Theoretica chimica acta

, Volume 26, Issue 1, pp 33–42 | Cite as

Mixed basis functions in molecular quantum mechanics

IV. The linear, equidistant system of four interacting hydrogen atoms
  • G. B. Bacskay
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Abstract

A series of calculations have been carried out for the linear system of four equidistant hydrogen atoms for an internuclear separation of 1.7 a.u. The configuration interaction technique was used, the orbital basis consisting of a mixed set of 1s Slater and floating spherical Gaussian functions. The results obtained are encouraging although the effects of unoptimized non-linear parameters are noticeable.

Keywords

Hydrogen Inorganic Chemistry Organic Chemistry Hydrogen Atom Basis Function 
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.

Zusammenfassung

Es wurde eine Reihe von Rechnungen für ein lineares System von vier äquidistanten Wasserstoffatomen (Kernabstand jeweils 1.7 a.u.) durchgeführt. Dabei benutzt man die Konfigurationswechselwirkungs-Technik, die Orbitalbasis bestand aus einem gemischten Satz von 1s Slater- und “floating” sphärischen Gauß-Orbitalen. Die Resultate sind ermutigend, obwohl die Effekte der nicht optimierten nichtlinearen Parameter merklich sind.

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References

  1. 1.
    Bacskay,G.B., Linnett,J.W.: Theoret. chim. Acta (Berl.) 26. 1–13 (1972).Google Scholar
  2. 2.
    — —: Theoret. chim. Acta (Berl.) 26, 15–21 (1972).Google Scholar
  3. 3.
    — —: Theoret. chim. Acta (Berl.) 26, 23–32 (1972).Google Scholar
  4. 4.
    Rubinstein,M., Shavitt,I.: J. chem. Physics 51, 2014 (1969).Google Scholar
  5. 5.
    Taylor,R.: Proc. physic. Soc. (London) 64A, 249 (1951).Google Scholar
  6. 6.
    Bender,C.F., Davidson,E.R.: J. physic. Chem. 70, 2675 (1966).Google Scholar
  7. 7.
    Mukherjee,N.G., McWeeny,R.: Int. quantum Chem. 4, 97 (1970).Google Scholar
  8. 8.
    Das,G., Wahl,A.C.: J. chem. Physics 44, 87 (1966); 47, 2934 (1967).Google Scholar
  9. 9.
    Veillard,A., Clementi,E.: Theoret. chim. Acta (Berl.) 7, 133 (1967).Google Scholar
  10. 10.
    Nesbet,R.K.: Physic. Rev. 109, 1632 (1958).Google Scholar
  11. 11.
    Löwdin,P.O.: J. math. Physics 2, 1171 (1962).Google Scholar
  12. 12.
    Bacskay,G.B.: Mixed Basis Functions in Molecular Quantum Mechanics. Ph. D. Thesis, Cambridge 1971.Google Scholar
  13. 13.
    Sinanoğlu,O.: J. chem. Physics 33, 1212 (1960); 36, 706 (1962).Google Scholar

Copyright information

© Springer-Verlag 1972

Authors and Affiliations

  • G. B. Bacskay
    • 1
  1. 1.Department of Physical ChemistryCambridgeEngland

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