All electron ab initio investigations of the electronic states of the FeC molecule
Department of Applied Chemistry, The Technical University of Denmark,
DTU 375, 2800 Lyngby, Denmark
2 Department of Chemistry, Texas A&M University, PO Box 300012, College Station, Texas 77843-3012, U.S.A.
Revised: 30 March 1999
Published online: 15 September 1999
The low-lying electronic states of the molecule FeC have been investigated by performing all electron ab initio multi-configuration self-consistent-field (CASSCF) and multi reference configuration interaction (MRCI) calculations. The relativistic corrections for the one-electron Darwin contact term and the relativistic mass-velocity correction have been determined in perturbation calculations. The electronic structure of the FeC molecule is interpreted as antiferromagnetic couplings of the localized angular momenta of the ions and resulting in a triple bond in the valence bond sense. The electronic ground state is confirmed as being . The spectroscopic constants for the ground state and eleven excited states have been derived from the results of the MRCI calculations. The spectroscopic constants for the ground state have been determined as and , and for the low-lying state as and . The values for the ground state agree well with the available experimental data. The FeC molecule is polar with charge transfer from Fe to C. The dipole moment has been determined as in the ground state and as 1.51 D in the state. From the results of the MRCI calculations the dissociation energy, De, is determined as 2.79 eV, and D0 as 2.74 eV.
PACS: 31.25.Nj – Electron-correlation calculations for diatomic molecules / 31.50.+w – Excited states / 33.15.-e – Properties of molecules and molecular ions
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 1999