Theoretica chimica acta

, Volume 35, Issue 1, pp 81–87 | Cite as

FSGO calculations of octahydrotriborate anion and tetraborane

  • Jozef Bicerano
  • Arthur A. Frost


The FSGO quantum mechanical model is used to makeab initio calculations of the geometrical structures and energies of the ground state configurations of the octahydrotriborate anion, B3H 8 , and tetraborane, B4H10. Both molecules are assumed to belong to theC2v symmetry point group during these computations. Comparisons with available experimental data show good agreement. B4H10 calculations are also compared with results of SCF calculations.

Key words

Octahydrotriborate anion Tetraborane Floating spherical gaussian orbital (FSGO) model 


Unable to display preview. Download preview PDF.

Unable to display preview. Download preview PDF.


  1. 1.
    Frost,A.A.: J. Chem. Phys.47, 3707 (1967)Google Scholar
  2. 2.
    Christoffersen,R.E., Genson,D.W., Maggiora,G.M.: J. Chem. Phys.54, 239 (1971)CrossRefGoogle Scholar
  3. 3.
    Erickson,W.D., Linnett,J.W.: J. Chem. Soc. Faraday Trans. II,68, 693 (1972)Google Scholar
  4. 4.
    Erickson,W.D., Linnett,J.W.: Proc. Roy. Soc. (London) A331, 347 (1972)Google Scholar
  5. 5.
    Hough,W.V., Edwards,L.J., McElroy,A.D.: J. Am. Chem. Soc.78, 689 (1956)CrossRefGoogle Scholar
  6. 6.
    Hough,W.V., Edwards,L.J., McElroy,A.D.: J. Am. Chem. Soc.80, 1828 (1957)Google Scholar
  7. 7.
    Graybill,B.M., Ruff,J.K., Hawthorne,M.F.: J. Am. Chem. Soc.83, 2669 (1961)Google Scholar
  8. 8.
    Parry,R.W., Edwards,L.I.: J. Am. Chem. Soc.81, 3554 (1959)CrossRefGoogle Scholar
  9. 9.
    Eaton,G.R., Lipscomb,W.N.: NMR studies of boron hydrides and related compounds, p. 53–61. New York: Benjamin 1969; Stevenson,P.E.: J. Am. Chem. Soc.95, 54 (1973)Google Scholar
  10. 10.
    Boron, Metallo-Boron Compounds and Boranes, Adams,R.M. Ed., in Chapter 7, also written by Adams. New York: Interscience Publishers 1964Google Scholar
  11. 11.
    Peters,C.R., Nordman,C.E.: J. Am. Chem. Soc.82, 5758 (1960)Google Scholar
  12. 12.
    Frost,A.A.: Theoret. Chim. Acta (Berl.)18, 156 (1970)CrossRefGoogle Scholar
  13. 13.
    Same as Ref. 9, especially pages 64–66Google Scholar
  14. 14.
    Jones,M.E., Hedberg, R., Schomaker, V.: J. Am. Chem. Soc.75, 4116 (1953)Google Scholar
  15. 15.
    Nordman,C.E., Lipscomb,W.N.: J. Am. Chem. Soc.75, 4116 (1953)CrossRefGoogle Scholar
  16. 16.
    Switkes,E., Epstein,I.R., Tossell,J.A., Stevens,R.M., Lipscomb,W.N.: J. Am. Chem. Soc.92, 3837 (1970)Google Scholar
  17. 17.
    Fehlner,T.P., Koski,W.S.: J. Am. Chem. Soc.85, 1905 (1963)CrossRefGoogle Scholar
  18. 18.
    Switkes,E., Lipscomb,W.N., Newton,M.D.: J. Am. Chem. Soc.92, 3847 (1970)Google Scholar
  19. 19.
    Weaver,J.R., Heitsch,C.W., Parry,R.W.: J. Chem. Phys.30, 1075 (1959)CrossRefGoogle Scholar

Copyright information

© Springer-Verlag 1974

Authors and Affiliations

  • Jozef Bicerano
    • 1
  • Arthur A. Frost
    • 1
  1. 1.Department of ChemistryNorthwestern UniversityEvanstonUSA

Personalised recommendations