Theoretica chimica acta

, Volume 47, Issue 4, pp 283–296 | Cite as

Application of a screened INDO model (INDO/S) to spectroscopic properties of TCNQ and its anions

  • Karsten Krogh-Jespersen
  • Mark A. Ratner
Original Investigations

Abstract

An INDO model Hamiltonian, incorporating screening within the π-system and parametrized particularly to describe dynamical properties (photoemission and optical spectra), is applied to TCNQ and its mono- and dianion. The description of the photoelectron spectrum, the optical excitation spectra with their oscillator strengths, and the charge distributions, ground state as well as excited state, turn out reasonably well, although some difficulties are encountered with the highly charged species. A correlation between bond order changes and the frequency changes of vibrational normal modes as observed by resonance Raman spectroscopy is attempted.

Key words

Screened INDO model TCNQ and its anions Resonance Raman spectroscopy 

Preview

Unable to display preview. Download preview PDF.

Unable to display preview. Download preview PDF.

References

  1. 1.
    Pople, J. A., Beveridge, D. L.: Approximate molecular orbital theory. New York: McGraw-Hill 1970Google Scholar
  2. 2.
    Linderberg, J., Öhrn, Y.: Propagators in quantum chemistry. London: Academic Press 1973Google Scholar
  3. 3.
    Franck, J.: Trans. Faraday Soc. 21, 536 (1925); Condon, E. U.: Phys. Rev. 32, 858 (1928)Google Scholar
  4. 4.
    Koopmans, T.: Physica 1, 104 (1934)Google Scholar
  5. 5.
    Murrell, J. N., Kettle, S. F. A., Tedder, J. M.: Valence theory. London: Wiley 1965Google Scholar
  6. 6.
    Jørgensen, P., Linderberg, J.: Intern. J. Quantum Chem. 4, 587 (1970)Google Scholar
  7. 7.
    Linderberg, J.: Chem. Phys. Letters 1, 39 (1967)Google Scholar
  8. 8.
    Abdulnur, S. F., Linderberg, J., Öhrn, Y., Thulstrup, P. W.: Phys. Rev. A6, 889 (1972)Google Scholar
  9. 9.
    Jørgensen, P.: J. Chem. Phys. 57, 4884 (1972)Google Scholar
  10. 10.
    Born, M., Oppenheimer, J. R.: Ann. Physik 84, 457 (1927)Google Scholar
  11. 11.
    Del Bene, J., Jaffé, H. H.: J. Chem. Phys. 48, 1807 (1968); 48, 4050 (1968); 49, 1221 (1968); 50, 563 (1969); 50, 1126 (1969)Google Scholar
  12. 12.
    Pariser, R., Parr, R. G.: J. Chem. Phys. 21, 767 (1953)Google Scholar
  13. 13.
    Sichel, J. A., Whitehead, M. A.: Theoret. Chim. Acta (Berl.) 7, 32 (1967)Google Scholar
  14. 14.
    Mataga, N., Nishimoto, K.: Z. Physik. Chem. 13, 140 (1957)Google Scholar
  15. 15.
    Ridley, J. E., Zerner, M. C.: Theoret. Chim. Acta (Berl.) 32, 11 (1973); J. Mol. Spectry. 50, 457 (1974); Theoret. Chim. Acta (Berl.) 42, 223 (1976)Google Scholar
  16. 16.
    Lipari, N. O., Duke, C. B.: J. Chem. Phys. 63, 1748 (1975); 63, 1768 (1975)Google Scholar
  17. 17.
    Schulte, K. W., Schweig, A.: Theoret. Chim. Acta (Berl.) 33, 19 (1974)Google Scholar
  18. 18.
    Ellis, R. L., Kuehnlenz, G., Jaffé, H. H.: Theoret. Chim. Acta (Berl.) 26, 131 (1972)Google Scholar
  19. 19.
    Krogh-Jespersen, K.: Ph.D. Thesis. New York University 1976Google Scholar
  20. 20.
    Krogh-Jespersen, K., Ratner, M. A.: J. Chem. Phys. 65, 1305 (1976)Google Scholar
  21. 21.
    Eriksen, J., Krogh-Jespersen, K., Ratner, M. A., Schuster, D. I.: J. Am. Chem. Soc. 97, 5596 (1975)Google Scholar
  22. 22.
    Kearns, D. R.: J. Chem. Phys. 36, 1608 (1962)Google Scholar
  23. 23.
    Johansen, H.: Intern. J. Quantum Chem. 9, 459 (1975)Google Scholar
  24. 24.
    Jonkman, H. T., Van Der Velde, G. A., Nieuwpoort, W. C.: Chem. Phys. Letters 25, 62 (1974)Google Scholar
  25. 25.
    Batra, I. P., Bennett, B. I., Herman, F.: Phys. Rev. B. 11, 4927 (1975)Google Scholar
  26. 26.
    Ratner, M., Sabin, J. R., Ball, E. E.: Mol. Phys. 26, 1177 (1973); Ladik, J., Karpfen, A., Stollhofif, G., Fulde, P.: Chem. Phys. 31, 291 (1975)Google Scholar
  27. 27.
    Jonkman, J., Kommandeur, J.: Chem. Phys. Letters 15, 496 (1972)Google Scholar
  28. 28.
    Bieber, A., Andre, J. J.: Chem. Phys. 5, 166 (1974)Google Scholar
  29. 29.
    Lipari, N. O., Nielsen, P., Ritsko, J. J., Epstein, A. J., Sandman, D. J.: Phys. Rev. B 14, 2229 (1976)Google Scholar
  30. 30.
    Long, R. E., Sparks, R. A., Trueblood, K. N.: Acta Cryst. 18, 932 (1965)Google Scholar
  31. 31.
    Fritchie, C. J.: Acta Cryst. 20, 892 (1966)Google Scholar
  32. 32.
    Ikemoto, I., Samizo, K., Fujikawa, T., Ishii, K., Ohta, T., Kuroda, H.: Chem. Letters 785 (1974)Google Scholar
  33. 33.
    Schechtman, B. H., Lin, S. F., Spicer, W. E.: Phys. Rev. Letters 34, 667 (1975)Google Scholar
  34. 34.
    Girlando, A., Pecile, C.: Spectrochim. Acta 29A, 1859 (1973)Google Scholar
  35. 35.
    Jeanmaire, D. L., Van Duyne, R. P.: J. Am. Chem. Soc. 98, 4029 (1976); 98, 4034 (1976)Google Scholar
  36. 36.
    Mulliken, R. S.: J. Chem. Phys. 23, 1833 (1955)Google Scholar
  37. 37.
    Haller, I., Kaufman, F. B.: J. Am. Chem. Soc. 98, 1464 (1976)Google Scholar
  38. 38.
    Suchanski, M. R., Van Duyne, R. P.: J. Am. Chem. Soc. 98, 250 (1976)Google Scholar

Copyright information

© Springer-Verlag 1978

Authors and Affiliations

  • Karsten Krogh-Jespersen
    • 1
  • Mark A. Ratner
    • 2
  1. 1.Department of ChemistryNew York UniversityNew YorkUSA
  2. 2.Department of Chemistry and Materials Research CenterNorthwestern UniversityEvanstonUSA

Personalised recommendations