THE ELECTRONIC STRUCTURE OF FERROCENE

Abstract

The results of calculations of molecular orbitals of ferrocene are reported and compared with experimental vapor absorption spectra. The molecular orbital energies were obtained at the self-consistent charge distribution from the secular equation $|H_{ii} = EG_{ij}| = 0$ in which $H_{ii}$'s are approximated to VSIP's as functions of charge, and $H_{ij}'s$ are approximated by $(H_{ii}+H_{jj}) . (2 = |S_{ij}|) . G_{ij}/2$.

Author Institution: Department of Chemistry, Louisiana State University