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First-principles calculations of K-edge X-ray absorption near edge spectra of some transition metal dimers

  • Electronic Structure And Properties
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Zeitschrift für Physik D Atoms, Molecules and Clusters

Abstract

Theoretical X-ray absorption near-edge spectra have been evaluated for different bond lengths of Mn2, Co2 and Ni2 using a modified Xα scattered-wave procedure.

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References

  1. Metal Clusters, Proceedings of an International Symposium, Heidelberg, West Germany 1986. (eds.) Träger, F., zu Putlitz, G.: Z. Phys. D-Atoms, Molecules and Clusters3, 99 (1986)

  2. International Symposium on the Physics and Chemistry of Small Clusters. Richmond Virginia, Oct 28–Nov. 1, 1986. Jena, P., Rao, B.K., Khanna, S.N. (eds.) New York: Plenum 1987

  3. Metal Clusters, Moskowitz, M. (ed.). New York: Wiley 1986

    Google Scholar 

  4. Cox, D.M., Zakin, M.R., Kaldor, A.: In: Elemental and molecular clusters. Benedek, G., Martin, T.P., Pacchioni, G. (eds.) Berlin, Heidelberg, New York: Springer 1988

    Google Scholar 

  5. Hopkins, J.B., Langridge-Smith, P.R.R., Morse, M.D., Smalley, R.E.: J. Chem. Phys.78, 1627 (1983)

    Google Scholar 

  6. Kaldor, A., Cox, D.M., Trevor, D.J., Zakim, M.R.: In Ref. 1, p. 195

    Google Scholar 

  7. Moskowitz, J.M.: In Ref. 3, p. 131

    Google Scholar 

  8. Herrmann, A., Hoffmann, M., Leutwyler, S., Schumacher, E., Wöste, L.: Chem. Phys. Lett.62, 216 (1979)

    Google Scholar 

  9. Morse, M.D., Hopkins, J.B., Langridge-Smith, P.R.R., Smalley, R.E.: J. Chem. Phys.79, 5316 (1983)

    Google Scholar 

  10. Walch, S.P., Bauschlicher, C.W.: In: Comparison of ab initio quantum chemistry with experiments for small molecules. the State of the art. Bartlett, J. (ed.). Dordrecht, Holland: D. Reidel 1985

    Google Scholar 

  11. Salahub, D.R., Roos, B., Jones, B.: In: Ab initio methods in quantum chemistry. Advances in chemical physics, Vol LXVII and LXIX. New York: Wiley 1987

    Google Scholar 

  12. Bart, J.C.J.: Adv. Catal.34, 203 (1986)

    Google Scholar 

  13. Montano, P.A., Shenoy, G.K.: Solid State Commun.35, 53 (1980)

    Google Scholar 

  14. Purdum, H., Montano, P.A., Shenoy, G.K., Morrison, T.: Phys. Rev. B25, 4412 (1982)

    Google Scholar 

  15. Montano, P.A., Schulze, W., Tesche, B., Shenoy, G.K., Morrison T.I.: Phys. Rev. B30, 672 (1984)

    Google Scholar 

  16. Wästberg, B., Rosén, A., Ellis, D.E.: Z. Phys. D-Atoms, Molecules and Clusters 12 (1989) (this issue)

  17. Kohn, W., Sham, L.J.: Phys. Rev.140, A1133 (1965)

  18. Rosén, A., Ellis, D.E., Adachi, H., Averill, F.W.: J. Chem. Phys.65, 3629 (1973)

    Google Scholar 

  19. Delley, B., Ellis, D.E.: J. Chem. Phys.76, 1949 (1982)

    Google Scholar 

  20. von Barth, U., Hedin, L.: J. Phys. C5, 1629 (1972)

    Google Scholar 

  21. Chou, S.-H., Kutzler, F.W., Ellis, D.E. Shenoy, G.K., Morrison, T.I., Montano, P.A.: Phys. Rev. B31, 1069 (1985)

    Google Scholar 

  22. D.R. Salahub in Ref. 11.

    Google Scholar 

  23. Huber, K.P., Herzberg, G.: Constants of diatomic molecules. New York: Van Nostrand Reinhold 1979

    Google Scholar 

  24. Morse, M.D., Hansen, G.P., Langridge-Smith, P.R.R., Zheng, L.-S., Geusic, M.E., Michalopoulos, D.L., Smalley, R.E.: J. Chem. Phys.80, 5400 (1984)

    Google Scholar 

  25. Dehmer, J.L., Dill, D.: Phys. Rev. Lett.35, 213 (1975); J. Chem. Phys.65, 5327 (1976)

    Google Scholar 

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Wästberg, B., Rosén, A. & Ellis, D.E. First-principles calculations of K-edge X-ray absorption near edge spectra of some transition metal dimers. Z Phys D - Atoms, Molecules and Clusters 12, 377–380 (1989). https://doi.org/10.1007/BF01426976

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  • DOI: https://doi.org/10.1007/BF01426976

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