A theoretical study of the spin-forbidden reaction Fe(CO)(4) + CO -> Fe(CO)(5)
The spin-forbidden reaction of Fe(CO)(4)+CO -> Fe(CO)(5) has been investigated with multiconfigurational quantum chemical methods (CASSCF/CASPT2). The structure of the minimum energy crossing point ( MECP) between the singlet and triplet energy surfaces as well as the equilibrium structures of Fe(CO)(5) ( a singlet state) and Fe(CO)(4) ( a triplet state) has been determined. The partition rational
