Advertisement

Theoretica chimica acta

, Volume 43, Issue 4, pp 299–306 | Cite as

An MS Xα study of the potential energy surface and electronic structure of the PF4 radical

  • Jacques Weber
  • Michel Geoffroy
Original Investigations

Abstract

The problem of determining the most adequate calculation parameters in the multiple scattering Xα method is investigated in the PF4 radical case. A full geometry optimization of the radical is made using overlapping and non-overlapping atomic spheres and the corresponding spin density distribution in the various regions is calculated. Comparisons with both SCF LCAO results and experiment show that a very reasonable description of the structure and electronic properties of the radical can be derived from the calculations using overlapping atomic spheres.

Key words

PF4 radical Multiple scattering Xα method (MS Xα) 

Preview

Unable to display preview. Download preview PDF.

Unable to display preview. Download preview PDF.

References

  1. 1.a)
    Gillbro, T., Williams, F.: J. Am. Chem. Soc. 96, 5032 (1974);Google Scholar
  2. 1.b)
    Berclaz, T., Geoffroy, M., Lucken, E. A. C.: Chem. Phys. Letters 36, 677 (1975);Google Scholar
  3. 1.c)
    Symons, M. C. R.: Chem. Phys. Letters 40, 226 (1976)Google Scholar
  4. 2.a)
    Fessenden, R. W., Schuler, R. H.: J. Chem. Phys. 45, 1845 (1966);Google Scholar
  5. 2.b)
    Hasegawa, H., Ohnishi, K., Sogabe, K., Miura, M.: Mol. Phys. 30, 1367 (1975)Google Scholar
  6. 3.
    Higuchi, J.: J. Chem. Phys. 50, 1001 (1969)Google Scholar
  7. 4.a)
    Kilcast, D., Thomson, C.: J. C. S. Faraday II 68, 435 (1972);Google Scholar
  8. 4.b)
    Gorlov, Y. L., Penkovsky, V. V.: Chem. Phys. Letters 35, 25 (1975)Google Scholar
  9. 5.
    Hudson, A., Wiffen, J. T.: Chem. Phys. Letters 29, 113 (1974)Google Scholar
  10. 6.
    Hudson, A., Treweek, R. F.: Chem. Phys. Letters 39, 248 (1976)Google Scholar
  11. 7.
    Johnson, K. H.: Advan. Quantum Chem. 7, 143 (1972)Google Scholar
  12. 8.
    Larsson, S., Connolly, J. W. D.: Chem. Phys. Letters 20, 323 (1973)Google Scholar
  13. 9.
    Boring, M., Wood, J. H., Moskowitz, J. W.: J. Chem. Phys. 61, 3800 (1974)Google Scholar
  14. 10.
    Rösch, N., Smith, V. H., jr., Whangbo, M. H.: J. Am. Chem. Soc. 96, 5984 (1974)Google Scholar
  15. 11.
    Preston, H. J. T., Kaufman, J. J., Keller, J., Danese, J. B., Connolly, J. W. D.: Chem. Phys. Letters 37, 55 (1976)Google Scholar
  16. 12.
    Weber, J., Berthou, H., Jørgensen, C. K.: Chem. Phys. Letters, 45, 1 (1977)Google Scholar
  17. 13.
    Weber, J., Connolly, J. W. D.: Intern. J. Quantum Chem. 9S, 129 (1975)Google Scholar
  18. 14.
    Salahub, D. R., Messmer, R. P., Johnson, K. H.: Mol. Phys. 31, 529 (1976)Google Scholar
  19. 15.
    Schwarz, K.: Phys. Rev. B5, 2466 (1972)Google Scholar
  20. 16.
    Norman, J. G., Jr.: J. Chem. Phys. 61, 4630 (1974)Google Scholar
  21. 17.
    Gubanov, V. A., Weber, J., Connolly, J. W. D.: J. Chem. Phys. 63, 1455 (1975)Google Scholar
  22. 18.
    Weber, J.: Chem. Phys. Letters 40, 275 (1976)Google Scholar
  23. 19.
    Herman, F., Williams, A. R., Johnson, K. H.: J. Chem. Phys. 61, 3508 (1974)Google Scholar
  24. 20.
    Batra, I. P., Robaux, O.: Chem. Phys. Letters 28, 529 (1974)Google Scholar
  25. 21.
    Slater, J. C.: Advan. Quantum Chem. 6, 1 (1972)Google Scholar
  26. 22.
    Cotton, F. A., Harmon, J. B., Hedges, R. M.: J. Am. Chem. Soc. 98, 1417 (1976)Google Scholar

Copyright information

© Springer-Verlag 1977

Authors and Affiliations

  • Jacques Weber
    • 1
  • Michel Geoffroy
    • 1
  1. 1.Department of ChemistryUniversity of GenevaGeneva 4Switzerland

Personalised recommendations