Hyperfine Interactions

, Volume 61, Issue 1–4, pp 1193–1196 | Cite as

Theory of14N nuclear quadrupole interaction in pyrrole, indole and carbazole

  • Peter S. Marfey
  • N. Sahoo
  • T. P. Das


As a test of the accuracy of the Hartree-Fock Cluster procedure which is being increasingly used for the study of electronic structures and hyperfine properties of solid state systems, we have applied it to study the14N quadrupole coupling constants of the free molecules pyrrole, indole and carbazole, which have been measured by microwave spectroscopic techniques. Our results explain the experimental trends over the three molecules and provide very good quantitative agreement with experiment.


Thin Film Microwave Solid State Indole State System 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.


Unable to display preview. Download preview PDF.

Unable to display preview. Download preview PDF.


  1. /1/.
    E. A. Colbourn and J. Kendrick, in Computer Simulation of Solids ed. by C. R. A. Catlow and W. C. Mackrodt, (Springer-Verlag, New York, 1982), page 67.Google Scholar
  2. /2/.
    N. Sahoo, K. C. Mishra, M. Van Rossum and T. P. Das, Hyperfine Interact. 35 (1987) 701; N. Sahoo, S. B. Sulaiman, K. C. Mishra and T. P. Das, Phys. Rev. B 39 (1989) 13389.Google Scholar
  3. /3/.
    S. M. Mohapatra, B. N. Dev, K. C. Mishra, N. Sahoo, W. M. Gibson, T. P. Das, Phys. Rev. B 38 (1988) 12556.CrossRefADSGoogle Scholar
  4. /4/.
    R. D. Suenram, F. J. Lovas, G. T. Fraser and P. S. Marfey, J. Mol. Struct. 190 (1988) 133; R. D. Suenram, F. J. Lovas and G. T. Fraser, J. Mol. Spectrosc. 127 (1988) 472.CrossRefGoogle Scholar
  5. /5/.
    R. Daudel, G. Leroy, D. Peters and M. Sana, Quantum Chemistry, (John Wiley and Sons, New York, 1983).Google Scholar
  6. /6/.
    T. H. Dunning and P. J. Hay, in Modern Theoretical Chemistry 3: Methods of Electronic Structure Theory, ed. by H. F. Schaefer III (Plenum Press, New York, 1977) page 1.Google Scholar
  7. /7/.
    J. S. Binkley, J. A. Pople and W. J. Hehre, J. Am. Chem. Soc. 102 (1980) 939.CrossRefGoogle Scholar
  8. /8/.
    H. H. Klauss et al., paper at this conference; J. Stein et al., paper at this conference.Google Scholar
  9. /9/.
    T. P. Das and E. L. Hahn, Nuclear Quadrupole Resonance Spectroscopy, (Academic Press, New York, 1957).Google Scholar
  10. /10/.
    R. M. Sternheimer, Z. Naturforsch 41a (1986) 24.Google Scholar
  11. /11/.
    Handbook of Chemistry and Physics, 61st Edition, Ed. by R. C. Weast (CRC Press, Boca Raton, Florida, 1981) page E-71.Google Scholar
  12. /12/.
    D. Sundholm, P. Pyykko, L. Laaksonen and A. J. Sadlej, Chem. Phys. 101 (1986) 219.CrossRefGoogle Scholar

Copyright information

© J.C. Baltzer A.G., Scientific Publishing Company 1990

Authors and Affiliations

  • Peter S. Marfey
    • 1
  • N. Sahoo
    • 2
  • T. P. Das
    • 2
  1. 1.Department of Biological SciencesState University of New York at AlbanyAlbanyUSA
  2. 2.Department of PhysicsState University of New York at AlbanyAlbanyUSA

Personalised recommendations