Skip to main content
SpringerLink
Log in

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

  • Commentationes
  • Published:
Theoretica chimica acta Aims and scope Submit manuscript

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.

This is a preview of subscription content, log in via an institution to check access.

Access this article

Log in via an institution

Price excludes VAT (USA)
Tax calculation will be finalised during checkout.

Instant access to the full article PDF.

Institutional subscriptions

Similar content being viewed by others

References

  1. Teltow,J.: Z. Phys. Chem. B 40, 397 (1938); B 43, 198 (1939)

    Google Scholar 

  2. Carrington,A., Symons,M.C.R.: J. Chem. Soc. 3373 (1956)

  3. Holt,S.L., Ballhausen,C.J.: Theoret. Chim. Acta (Berl.) 7, 313 (1967)

    Google Scholar 

  4. Mullen,P., Schwochau,K., Jorgensen,C.K.: Chem. Phys. Letters 3, 49 (1969)

    Google Scholar 

  5. Day,P., Di Sipio,L., Oleari,L.: Chem. Phys. Letters 5, 533 (1970)

    Google Scholar 

  6. Johnson,L.W., McGlynn,S.P.: Chem. Phys. Letters 10, 595 (1971)

    Google Scholar 

  7. Johnson,L.W., Hughes, Jr.,E., McGlynn,S.P.: J. Chem. Phys. 55, 4476 (1971)

    Google Scholar 

  8. Johnson,L.W., McGlynn,S.P.: J. Chem. Phys. 55, 2985 (1971)

    Google Scholar 

  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. Ballhausen,C.J., Trabjerg,I.: Mol. Phys. 24, 689 (1972)

    Google Scholar 

  11. Wolfsberg,M., Helmholz,L.: J. Chem. Phys. 20, 837 (1952)

    Google Scholar 

  12. Ballhausen,C.J., Liehr,A.D.: J. Mol. Spectry. 2, 342 (1958); 4, 190 (1960)

    Google Scholar 

  13. Fenske,R.F., Sweeney,C.C.: Inorg. Chem. 3, 1105 (1964)

    Google Scholar 

  14. Viste,A., Gray,H.B.: Inorg. Chem. 3, 1113 (1964)

    Google Scholar 

  15. Oleari,L., DeMichelis,G., DiSipio,L.: Mol. Phys. 10, 97 (1966); 10, 111 (1966)

    Google Scholar 

  16. Brown, R.D., James,B.H., O'Dwyer, M.F., Roby, K.R.: Chem. Phys. Letters 1, 459 (1967)

    Google Scholar 

  17. Dahl, J.P., Johansen, H.: Theoret. Chim. Acta (Berl.) 11, 8 (1968)

    Google Scholar 

  18. Dahl, J.P., Ballhausen, C.J.: Advan. Quantum Chem. 4, 170 (1968)

    Google Scholar 

  19. Canadine, R.M., Hillier, I.H.: J. Chem. Phys. 50, 2984 (1969)

    Google Scholar 

  20. Astier, M.: Mol. Phys. 19, 209 (1970)

    Google Scholar 

  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. Brown, R.D., James, B.H., O'Dwyer, M.F.: Theoret. Chim. Acta (Berl.) 17, 362 (1970)

    Google Scholar 

  23. Ballhausen, C.J., Gray, H.B.: Coordination Chem. A.E. Martell (Ed.). New York: Van Nostrand 1971

    Google Scholar 

  24. Hillier, I.H., Saunders, V.R.: Proc. Roy. Soc. (Lond.) A 320, 161 (1970)

    Google Scholar 

  25. Hillier, I.H., Saunders, V.R.: Chem. Phys. Letters 9, 219 (1971)

    Google Scholar 

  26. Dacre, P.D., Elder, M.: Chem. Phys. Letters 11, 377 (1971)

    Google Scholar 

  27. Mortola, A.P., Basch, H., Moscowitz, J.W.: Intern. J. Quantum Chem. 7, 725 (1973)

    Google Scholar 

  28. Johansen, H.: Chem. Phys. Letters 17, 569 (1972)

    Google Scholar 

  29. Johnson, K.H., Smith,Jr., F.C.: Chem. Phys. Letters 10, 219 (1971)

    Google Scholar 

  30. Roos, B., Veillard, A., Vinot, G.: Theoret. Chim. Acta (Berl.) 20, 1 (1971)

    Google Scholar 

  31. Whitman, D.R., Hornback, C.J.: J. Chem. Phys. 51, 398 (1969)

    Google Scholar 

  32. Wood,M.H.: To be published

  33. Demuynck, J., Veillard, A.: Theoret. Chim. Acta (Berl.) 28, 241 (1973)

    Google Scholar 

  34. Johnson, L.W., McGlynn, S.P.: Chem. Phys. Letters 7, 618 (1970)

    Google Scholar 

Download references

Author information

Author notes

  1. Melvyn H. Wood

    Present address: Theoretical Physics Division, AERE, Harwell, Didcot, Oxon, UK

Authors and Affiliations

  1. Equipe de Recherche No 139 du C.N.R.S., Institut de Chimie, Université Louis Pasteur, Strasbourg, France

    Melvyn H. Wood

Authors
  1. Melvyn H. Wood
    View author publications

    You can also search for this author in PubMed Google Scholar

Rights and permissions

Reprints and permissions

About this article

Cite this article

Wood, M.H. An ab initio study of the ground and low-lying excited states of the permanganate ion. Theoret. Chim. Acta 36, 309–315 (1975). https://doi.org/10.1007/BF00549694

Download citation

  • Received:

  • Issue Date:

  • DOI: https://doi.org/10.1007/BF00549694

Key word

Search

Navigation