Electronic structure of compounds with Fe-C bonds

Abstract

We present an ab initio study of the electronic structure of three compounds containing Fe-C bonds: CH 3FeH, FeCH 2 and HFeCH. The geometries of several electronic states were optimised at the SCF or CASSCF level, with triple-zeta basis sets. Single point CI calculations allow the energy ordering of states of different symmetry and spin multiplicity to be assessed. The nature of bonding in the three compounds is discussed.