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Theoretica chimica acta

, Volume 36, Issue 4, pp 309–315 | Cite as

An ab initio study of the ground and low-lying excited states of the permanganate ion

  • Melvyn H. Wood
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Abstract

The results of ab-initio self-consistent field calculations for the ground state and configuration interaction calculations for the excited states of the permanganate ion are presented and discussed. The calculations were performed using two large basis sets of contracted gaussian functions, and singly excited configurations were used in the calculations of the excited states. Fair agreement is obtained between these results and the experimental absorption spectra.

Key word

Permanganate ion 

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References

  1. 1.
    Teltow,J.: Z. Phys. Chem. B 40, 397 (1938); B 43, 198 (1939)Google Scholar
  2. 2.
    Carrington,A., Symons,M.C.R.: J. Chem. Soc. 3373 (1956)Google Scholar
  3. 3.
    Holt,S.L., Ballhausen,C.J.: Theoret. Chim. Acta (Berl.) 7, 313 (1967)Google Scholar
  4. 4.
    Mullen,P., Schwochau,K., Jorgensen,C.K.: Chem. Phys. Letters 3, 49 (1969)Google Scholar
  5. 5.
    Day,P., Di Sipio,L., Oleari,L.: Chem. Phys. Letters 5, 533 (1970)Google Scholar
  6. 6.
    Johnson,L.W., McGlynn,S.P.: Chem. Phys. Letters 10, 595 (1971)Google Scholar
  7. 7.
    Johnson,L.W., Hughes, Jr.,E., McGlynn,S.P.: J. Chem. Phys. 55, 4476 (1971)Google Scholar
  8. 8.
    Johnson,L.W., McGlynn,S.P.: J. Chem. Phys. 55, 2985 (1971)Google Scholar
  9. 9.
    Collingwood,J.C., Day,P., Denning,R.G., Robbins,D.J., DiSipio,L., Oleari,L.: Chem. Phys. Letters 13, 567 (1972)Google Scholar
  10. 10.
    Ballhausen,C.J., Trabjerg,I.: Mol. Phys. 24, 689 (1972)Google Scholar
  11. 11.
    Wolfsberg,M., Helmholz,L.: J. Chem. Phys. 20, 837 (1952)Google Scholar
  12. 12.
    Ballhausen,C.J., Liehr,A.D.: J. Mol. Spectry. 2, 342 (1958); 4, 190 (1960)Google Scholar
  13. 13.
    Fenske,R.F., Sweeney,C.C.: Inorg. Chem. 3, 1105 (1964)Google Scholar
  14. 14.
    Viste,A., Gray,H.B.: Inorg. Chem. 3, 1113 (1964)Google Scholar
  15. 15.
    Oleari,L., DeMichelis,G., DiSipio,L.: Mol. Phys. 10, 97 (1966); 10, 111 (1966)Google Scholar
  16. 16.
    Brown, R.D., James,B.H., O'Dwyer, M.F., Roby, K.R.: Chem. Phys. Letters 1, 459 (1967)Google Scholar
  17. 17.
    Dahl, J.P., Johansen, H.: Theoret. Chim. Acta (Berl.) 11, 8 (1968)Google Scholar
  18. 18.
    Dahl, J.P., Ballhausen, C.J.: Advan. Quantum Chem. 4, 170 (1968)Google Scholar
  19. 19.
    Canadine, R.M., Hillier, I.H.: J. Chem. Phys. 50, 2984 (1969)Google Scholar
  20. 20.
    Astier, M.: Mol. Phys. 19, 209 (1970)Google Scholar
  21. 21.
    Brown, R.D., James, B.H., McQuade, T.J.V., O'Dwyer, M.F.: Theoret. Chim. Acta (Berl.) 17, 279 (1970)Google Scholar
  22. 22.
    Brown, R.D., James, B.H., O'Dwyer, M.F.: Theoret. Chim. Acta (Berl.) 17, 362 (1970)Google Scholar
  23. 23.
    Ballhausen, C.J., Gray, H.B.: Coordination Chem. A.E. Martell (Ed.). New York: Van Nostrand 1971Google Scholar
  24. 24.
    Hillier, I.H., Saunders, V.R.: Proc. Roy. Soc. (Lond.) A 320, 161 (1970)Google Scholar
  25. 25.
    Hillier, I.H., Saunders, V.R.: Chem. Phys. Letters 9, 219 (1971)Google Scholar
  26. 26.
    Dacre, P.D., Elder, M.: Chem. Phys. Letters 11, 377 (1971)Google Scholar
  27. 27.
    Mortola, A.P., Basch, H., Moscowitz, J.W.: Intern. J. Quantum Chem. 7, 725 (1973)Google Scholar
  28. 28.
    Johansen, H.: Chem. Phys. Letters 17, 569 (1972)Google Scholar
  29. 29.
    Johnson, K.H., Smith,Jr., F.C.: Chem. Phys. Letters 10, 219 (1971)Google Scholar
  30. 30.
    Roos, B., Veillard, A., Vinot, G.: Theoret. Chim. Acta (Berl.) 20, 1 (1971)Google Scholar
  31. 31.
    Whitman, D.R., Hornback, C.J.: J. Chem. Phys. 51, 398 (1969)Google Scholar
  32. 32.
    Wood,M.H.: To be publishedGoogle Scholar
  33. 33.
    Demuynck, J., Veillard, A.: Theoret. Chim. Acta (Berl.) 28, 241 (1973)Google Scholar
  34. 34.
    Johnson, L.W., McGlynn, S.P.: Chem. Phys. Letters 7, 618 (1970)Google Scholar

Copyright information

© Springer-Verlag 1975

Authors and Affiliations

  • Melvyn H. Wood
    • 1
    • 2
  1. 1.Equipe de Recherche No 139 du C.N.R.S., Institut de ChimieUniversité Louis PasteurStrasbourgFrance
  2. 2.Theoretical Physics DivisionAEREHarwell, DidcotUK

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