Theoretica chimica acta

, Volume 35, Issue 3, pp 231–236

Interpretation of experimental Mössbauer quadrupole splittings of iron pentacyanide complexes using molecular orbital theory

  • Alfred Trautwein
  • Frank E. Harris
  • Istvan Dézsi

DOI: 10.1007/BF00546907

Cite this article as:
Trautwein, A., Harris, F.E. & Dézsi, I. Theoret. Chim. Acta (1974) 35: 231. doi:10.1007/BF00546907


Semiempirical self-consistent-field molecular-orbital calculations are carried out for six iron-pentacyanide complexes and are used to interpret their experimental Mössbauer quadrupole splittings. Probable orientations are identified for the C6H5and NO2groups in Fe(CN)5NOC6H5−3and Fe(CN)5NO2−4. Calculations on Fe(CN)5NO−2 and Fe(CN)5NO−3 can simultaneously be brought into agreement with experiment by reparametrization to make the NO group more positively charged. All the calculations indicate the importance of including all the Fe 3d and 4p orbitals in the calculations and of considering neighboring-atom effects.

Key words

Mössbauer quadrupole splittings Iron pentacyanide complexes 

Copyright information

© Springer-Verlag 1974

Authors and Affiliations

  • Alfred Trautwein
    • 1
  • Frank E. Harris
    • 2
  • Istvan Dézsi
    • 3
  1. 1.Fachbereich Angewandte PhysikUniversität des SaarlandesSaarbrückenW.-Germany
  2. 2.Department of PhysicsUniversity of UtahSalt Lake CityUSA
  3. 3.Central Research Institute for PhysicsBudapestHungary

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