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Intensity distribution in the vibronic side bands of the Γ7(2 T 2g ) → Γ8(4 A 2g ) origin of ReX 2-6 doped K2PtCl6-type crystals

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Abstract

Intensities of vibronic transitions are calculated using an electronic vibrational coupling scheme of symmetrized and localized interactions. The model consists of an active central ion subject to a valence force field originating from nearest-neighbor displacements. The intensities of vibronic fundamentals are obtained from a generalized Lorentzian line shape function which is applied to the Γ7(2 T 2g ) → Γ8(4 A 2g ) transition of ReCl 2-6 and ReBr 2-6 in various cubic host crystals A2MX6 (A = Rb, Cs; M = Te, Sn, Pb; X = Cl, Br). Relative intensities of the odd vibronic side bands are calculated without knowing actual values for ligand field and spin-orbit coupling parameters, and considering only octahedral vibrational frequencies. The sidebands acquire intensity by a coupling which is cubic in the electron coordinates and linear in the nuclear normal coordinates. With some necessary approximations the present model is able to reproduce the experimental intensity distribution satisfactorily.

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References

  1. Kupka, H., Enßlin, W., Wernicke, R., Schmidtke, H.-H.: Mol. Phys., in print

  2. Kupka, H.: Mol. Phys. 36, 685 (1978)

    Google Scholar 

  3. Wyckoff, R. G.: Crystal structures, Vol. 3. New York: Wiley 1965

    Google Scholar 

  4. Herzberg, G., Teller, E.: Z. Physik. Chem. B 21, 410 (1933)

    Google Scholar 

  5. Yost, D. M., Steffens, C. C., Gross, S. T.: J. Chem. Phys. 2, 311 (1934)

    Google Scholar 

  6. Koide, S., Pryce, M. H. L.: Phil. Mag. 3, 607 (1958)

    Google Scholar 

  7. Liehr, A. D., Ballhausen, C. J.: Phys. Rev. 106, 1161 (1957)

    Google Scholar 

  8. Liehr, A. D., Ballhausen, C. J.: Ann. Phys. (N.Y.) 3, 304 (1958)

    Google Scholar 

  9. Brand, J. C. D., Goodman, G. L., Weinstock, B.: J. Mol. Spectry. 37, 464 (1971)

    Google Scholar 

  10. Sangster, M. J. L., McCombie, C. W.: J. Phys. C 3, 1498 (1970)

    Google Scholar 

  11. Manson, N. B.: Phys. Rev. B 4, 2645 (1971)

    Google Scholar 

  12. Child, M. S., Roach, A. C.: Mol. Phys. 9, 281 (1965)

    Google Scholar 

  13. Wilson, E. B., Decius, J. C., Cross, P. C.: Molecular vibrations, The theory of infrared and Raman vibrational spectra. New York: McGraw-Hill Book Company 1955

    Google Scholar 

  14. O'Leary, P. G., Wheeler, I. D.: Phys. Rev. B 1, 4909 (1970)

    Google Scholar 

  15. Berg, R. W., Poulsen, F. W., Bjerrum, N. J.: J. Chem. Phys. 67, 1829 (1977)

    Google Scholar 

  16. Jørgensen, C. K.: Advan. Chem. Phys. 5, 33 (1963)

    Google Scholar 

  17. Dorain, P. B.: Transition Metal Chem. 4, 1 (1968)

    Google Scholar 

  18. Eisenstein, J.: J. Chem. Phys. 34, 1628 (1961)

    Google Scholar 

  19. Sugano, S., Tanabe, Y., Kamimura, H.: Multiplets of transition metal ions in crystals. New York-London: Academic Press 1970

    Google Scholar 

  20. Black, A. M., Flint, C. D.: J. Chem. Soc. Faraday II, 73, 877 (1977)

    Google Scholar 

  21. Manson, N. B., Shah, G. A.: J. Phys. C 10, 1991 (1977)

    Google Scholar 

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Authors and Affiliations

  1. Institut für Theoretische Chemie der Universität Düsseldorf, Universitätsstraße 1, Gebäude 26.32, Ebene 03, D-4000, Düsseldorf 1, Germany

    Hans Kupka, Rainer Wernicke, Walther Enßlin & Hans -Herbert Schmidtke

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  1. Hans Kupka
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  2. Rainer Wernicke
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  3. Walther Enßlin
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  4. Hans -Herbert Schmidtke
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Dedicated to Professor Dr. H. Hartmann on the occasion of his 65th birthday

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Kupka, H., Wernicke, R., Enßlin, W. et al. Intensity distribution in the vibronic side bands of the Γ7(2 T 2g ) → Γ8(4 A 2g ) origin of ReX 2-6 doped K2PtCl6-type crystals. Theoret. Chim. Acta 51, 297–309 (1979). https://doi.org/10.1007/BF00548938

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  • DOI: https://doi.org/10.1007/BF00548938

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