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Theoretica chimica acta

, Volume 33, Issue 4, pp 299–306 | Cite as

Non-empirical INDO-MO calculations on some vanadium(IV) halides

  • D. R. Truax
  • J. A. Geer
  • T. Ziegler
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Abstract

ODIN, a non-empirical INDO-MO scheme, has been used to determine the ground state electronic configurations for the tetrahedral molecules, VCl4 and VBr4. A 2E ground state was obtained for both molecules. The Photoelectron spectrum and the electronic spectrum have been calculated for VCl4, and a satisfactory correlation with the corresponding experimental data was made. Also, ODIN was employed to evaluate electronic transition energies and the photoelectron spectrum of VBr4.

Key words

Vanadium(IV) halides Photoelectron spectra Electronic spectra 

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References

  1. 1.
    Ballhausen,C.J.: Introduction to Ligand field theory. New York, McGraw-Hill 1962Google Scholar
  2. 2.
    Fenske,R.F., Radtke,D.D.: Inorg. Chem. 7, 479 (1968)Google Scholar
  3. 3.
    Becker,C.A.L., Dahl,J.P.: Theoret. Chim. Acta (Berl.) 19, 135 (1970)Google Scholar
  4. 4.
    Copeland,D.A., Ballhausen,C.J.: Theoret. Chim. Acta (Berl.) 20, 317 (1971)Google Scholar
  5. 5.
    Parameswaran,T., Ellis,D.E.: J. Chem. Phys. 58, 2088 (1973)Google Scholar
  6. 6.
    Dahl,J.P.: Acta Chem. Scand. 21, 1244 (1967)Google Scholar
  7. 7.
    Dahl,J.P., Ballhausen,C.J.: Advan. Quantum Chem. 4, 170 (1968)Google Scholar
  8. 8.
    Truax,D.R., Geer,J.A., Ziegler,T.: J. Chem. Phys. 59, 6662 (1973)Google Scholar
  9. 9.
    Ziegler,T.: Acta. Chem. Scand. (in press)Google Scholar
  10. 10.
    Hunt,W.J., Dunning,T.H., Goddard,W.A.: Chem. Phys. Letters 3, 606 (1969)Google Scholar
  11. 11.
    Roothaan,C.C.J.: Rev. Mod. Phys. 32, 179 (1960)Google Scholar
  12. 12.
    Birss,F.W., Fraga,S.: J. Chem. Phys. 38, 2552 (1963); 40, 3202 (1964)Google Scholar
  13. 13.
    Spiridonov,V.P., Romanov,G.V.: Zh. Strukt. Khim. 8, 160 (1967)Google Scholar
  14. 14.
    Johannesen,R.B., Candela,G., Tsang,R.J.: J. Chem. Phys. 48, 5544 (1968)Google Scholar
  15. 15.
    Dijkgraaf,C., Rousseau,J.P.G.: Spectrochim. Acta (Roma) 24, 1212 (1968)Google Scholar
  16. 16.
    Blankenship,F.A., Bedford,R.T.: J. Chem. Phys. 36, 633 (1962)Google Scholar
  17. 17.
    Clementi,E., Raimondi,D.W.: J. Chem. Phys. 38, 2686 (1963)Google Scholar
  18. 18.
    Koopmans,T.A.: Physica 1, 104 (1933)Google Scholar
  19. 19.
    Huzinaga,S., Arnau,C.: J. Chem. Phys. 54, 1948 (1971)Google Scholar
  20. 20.
    Cox,P.A., Evans,S., Hamnett,A., Orchard,A.F.: Chem. Phys. Letters 7, 414 (1970)Google Scholar
  21. 21.
    Alderdice,D.S.: J. Mol. Spectry. 15, 509 (1965)Google Scholar

Copyright information

© Springer-Verlag 1974

Authors and Affiliations

  • D. R. Truax
    • 1
  • J. A. Geer
    • 1
  • T. Ziegler
    • 1
  1. 1.Department of ChemistryUniversity of CalgaryCalgaryCanada

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