The Electronic Structure of Ferrocene

 
                                           Synopsis
         
           The electronic ground state and lowest excited states in ferrocene have been
         calculated, using the LCAO-MO-SCF method of ROOTHAAN. The various molecular
         integrals were evaluated by means of the approximations introduced by GOEPPERT-
         MAYER and SKLAR and by PARISER and PARR. Using the self-consistent field wave
         functions for iron, recently published by WATSON, we obtained an ionization po-
         tential for the molecule of 10.92 eV. Low excited states are further calculated to
         occur at 5.38 eV (A2g), 5.44 eV (A1u) 5.75 eV E1u), 7.06 eV (A2u), and 9.35 eV (E1u).
         A correlation is made between these numbers and the measured absorption
         spectra of the compound. Finally, the magnetic features of other related “sandwich
         compounds“ are discussed in the light of the bonding scheme in ferrocene.
  

                                 References


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                         Indleveret til selskabet den 28. februar 1961.
                         Færdig fra trykkeriet den 4. september 1961.