The electronic structure of transition metal tricarbonyl derivatives in the ground state and the cationic hole-states. a semiempirical INDO MO investigation based on the green's function formalism

摘要: Abstract The electronic structures of benzene chromium tricarbonyl (1), cyclopentadienyl (2), trimthylenemethane iron (3), cyclobutadiene (4) and butadiene (5) have been studied in the ground state cationic hole-states by means semiempirical INDO calculations many-body perturbation theory based on Green's function formalism. vertical ionization potentials 1–5 outer valence region calculated with inclusion electron correlation relaxation. In cases 1 2 it is found that sequence events corresponds to ordering molecular orbitals (MO's) state. breakdown Koopman's theorem demonstrated for complexes 3–5 where highest occupied MO's are ligand type while first due predominant metal 3 d character. different behaviour Cr, Mn Fe analyzed as a localization properties orbital wavefunction corresponding two-electron integrals. bonding schemes series discussed.