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CNDO/S-CI calculation of Hubbard parameters for doubly charged TCNQ tetramer

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Czechoslovak Journal of Physics B Aims and scope

Abstract

Using the CNDO/S-CI method the energies of the low-lying singlets and triplets of a doubly charged tetramer of TCNQ in the eclipsed geometry were calculated. The exact solution of the nearest-neighbour-version of the EHH for the case of two electrons and four sites was found. Fitting the EHH energy levels on the CNDO/S-CI spectra, the Hubbard parameters were estimated:U 0=2.50 eV,V 1=0.71 eV, ¦t¦=0.32 eV. The effect of strong correlation of the unpaired electrons on the electronic distribution in the ground and optically excited states of the tetramer is discussed.

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References

  1. Soos Z. G.: Ann. Rev. Phys. Chem.25 (1974) 121.

    Google Scholar 

  2. Hubbard J.: Phys. Rev. B17 (1978) 494.

    Google Scholar 

  3. Torrance J. B.: Ann. New York Acad. Sci.313 (1978) 210.

    Google Scholar 

  4. Tanaka J., Tanaka M, Kawai T., Takabe T., Maki O.: Bull. Chem. Soc. Japan49 (1976) 2358.

    Google Scholar 

  5. Herman F., Salahub D. R., Messmer R. P.: Phys. Rev. B16 (1977) 2453.

    Google Scholar 

  6. Král K., Málek J., Hejda B., Záliš S.: Chem. Phys.45 (1980) 101.

    Google Scholar 

  7. Mihaly G., Ritvay-Emandity K., Jánossy A., Holczer K., Grüner G.: Solid State Commun.21 (1977) 721.

    Google Scholar 

  8. Holczer K., Jánossy A.: Solid State Commun.26 (1978) 689.

    Google Scholar 

  9. Kamaras K., Grüner G., Sawatzky G. A.: Solid State Commun.27 (1978) 1171.

    Google Scholar 

  10. André J. J., Bieber A., Gautier F.: Ann. Phys.1 (1976) 145.

    Google Scholar 

  11. Lipari N. O., Nielsen P., Ritsko J. J., Epstein A. J., Sandman D. J.: Phys. Rev. B14 (1976) 2229.

    Google Scholar 

  12. Del Bene J., Jaffé H. H.: J. Chem. Phys.48 (1968) 1807.

    Google Scholar 

  13. Kuehnlenz G., Jaffé H. H.: J. Chem. Phys.58 (1973) 2338.

    Google Scholar 

  14. Quantum Chemistry Program Exchange, Indiana University, Bloomington, USA (Program No. 174).

  15. Skála L.: Comput. Phys. Commun.24 (1981).

  16. Murrell J. N., McEven K. L.: J. Chem Phys.25 (1956) 1143.

    Google Scholar 

  17. Čížek J.: Theor. Chim. Acta (Berl)6 (1966) 292.

    Google Scholar 

  18. Y. I'Haya: J. Amer. Chem. Soc.81 (1959) 6120 and 6127.

    Google Scholar 

  19. Ito H., I'Haya Y.: Theor. Chim. Acta (Berl.)2 (1964) 247.

    Google Scholar 

  20. Hausser K. H., Murrell J. N.: J. Chem. Phys.27 (1957) 500.

    Google Scholar 

  21. Landau L. D., Lifshitz E. M.: Quantum Mechanics, OGIZ, Moscow, 1948.

    Google Scholar 

  22. James F., Roos M.: Comput. Phys. Commun.10 (1975) 343.

    Google Scholar 

  23. Torrance J. B.: Acc. Chem. Res.12 (1979) 79.

    Google Scholar 

  24. Chen S. H., Cheng Y. C.: Phys. Rev. B18 (1978) 3465.

    Google Scholar 

Download references

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Authors and Affiliations

  1. Institute of Physics, Czechosl. Acad. Sci., Na Slovance 2, 180 40, Praha 8, Czechoslovakia

    J. Málek, V. Drchal & B. Hejda

  2. J. Heyrovský Institute of Physical Chemistry and Electrochemistry, Czechosl. Acad. Sci., Vlašská 9, 118 40, Praha 1, Czechoslovakia

    S. Záliš

Authors
  1. J. Málek
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  2. V. Drchal
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  3. B. Hejda
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  4. S. Záliš
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Dedicated to Professor Miroslav Trlifaj on the occasion of his sixtieth birthday.

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Málek, J., Drchal, V., Hejda, B. et al. CNDO/S-CI calculation of Hubbard parameters for doubly charged TCNQ tetramer. Czech J Phys 32, 39–48 (1982). https://doi.org/10.1007/BF01597543

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  • DOI: https://doi.org/10.1007/BF01597543

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