Ultrafast non-adiabatic laser-induced photodissociation dynamics of CpMn(CO)3. : An ab initio quantum chemical and dynamical study

The ultrafast laser driven dynamics of CpMn(CO)(3), so-called cymantrene, have been investigated by wavepacket propagations on adiabatic coupled CASSCF/MR-CCI potential energy curves calculated for the electronic ground and low-lying metal-centered (MC) excited (1)A' and (1)A" states as a function of one Mn-CO bond elongation. The main features of the absorption spectrum as well as the electronic states populations are investigated by the time-dependent approach including numerical non-adiabatic couplings. The photo-induced simulations use selected laser pulse parameters close to the experimental ones (Daniel et al., Chem. Phys., 2001, 267, 247), where the frequencies correspond to the four main resonant Franck-Condon transitions which can prepare either the parent neutral molecule [CpMn(CO)(3)]* or the first photofragment [CpMn(CO)(2)]*.