Photodissociation and electronic spectroscopy of transition metal hydrides carbonyls: quantum chemistry and wave packet dynamics

The photodissociation mechanism of a number of transition metal carbonyl hydrides (HCo(CO)4, H2Fe(CO)4, HM(CO)3(H-DAB) with M=Mn, Re and H-DAB=1,4-diaza-1,3-butadiene) is followed in a time-dependent approach. The time scale of the primary reactions, the absorption spectra and the branching ratio of the concurrent dissociation pathways are deduced from wave packet propagations performed on two-dimensional ab initio potential energy surfaces connecting the electronic ground and excited states of the irradiated molecule to those of the primary products.