Theoretica chimica acta

, Volume 19, Issue 4, pp 373–376 | Cite as

CNDO-molecular orbital calculations of MnO 4 and MnF 6 4−

  • D. W. Clack
  • M. S. Farrimond
Relationes

Abstract

CNDO-MO calculations have been made for the tetrahedral MnO 4 ion and the octahedral MnF 6 4− ion using a transferable parameter scheme for manganese. The results show that the orbital levels for both complex ions are consistent with the ligand field approach.

Keywords

Physical Chemistry Manganese Inorganic Chemistry Organic Chemistry Parameter Scheme 

Preview

Unable to display preview. Download preview PDF.

Unable to display preview. Download preview PDF.

References

  1. 1.
    Dahl, J. P., Ballhausen, C. J.: Advances quant. Chem. 4, 170 (1968).Google Scholar
  2. 2.
    Basch, H., Viste, A., Gray, H. B.: J. chem. Physics 44, 10 (1966).Google Scholar
  3. 3.
    Fenske, R. F., Caulton, K. G., Radkte, D. D., Sweeney, C. C.: Inorg. Chem. 5, 960 (1966).Google Scholar
  4. 4.
    Oleari, L., de Michelis, G., di Sipio, L.: Molecular Physics 10, 111 (1965).Google Scholar
  5. 5.
    Dahl, J. P., Johansen, H.: Theoret. chim. Acta (Berl.) 11, 8 (1968); 11, 31 (1968).Google Scholar
  6. 6.
    Becker, C. A. L., Dahl, J. P.: Theoret. chim. Acta (Berl.) 14, 26 (1969).Google Scholar
  7. 7.
    Pople, J. A., Segal, G. A.: J. chem. Physics 44, 3289 (1966).Google Scholar
  8. 8.
    Clack, D. W., Hush, N. S., Yandle, J. R.: To be published.Google Scholar
  9. 9.
    Carlson, K. D., Moser, C.: J. chem. Physics 44, 3259 (1966).Google Scholar
  10. 10.
    Moser, C., Carlson, K. D., Ludena, E.: J. chem. Physics 43, 2408 (1965).Google Scholar
  11. 11.
    Carlson, K. D., Nesbet, R. K.: J. chem. Physics 41, 1051 (1964).Google Scholar
  12. 12.
    Zerner, M., Gouterman, M.: Theoret. chim. Acta (Berl.) 4, 44 (1966).Google Scholar
  13. 13.
    Watson, R. E.: Physic. Rev. 119, 1934 (1960).Google Scholar

Copyright information

© Springer-Verlag 1970

Authors and Affiliations

  • D. W. Clack
    • 1
  • M. S. Farrimond
    • 1
  1. 1.Department of ChemistryUniversity CollegeCathays Park

Personalised recommendations