IntramolecularEnergy Transferand Predissociation in C-Stale HCN

Using OUTub initio configuration interaction potential energy surface for the C staLe of HCN, we carried out classical trajectory calculations aimed at simulating the predissociation dynamics ofvarious vibronic states of HCN and DCN. OUT results provide an interpretation of the experimental photofragment excitation spectrum of this species. They algo indicate that tunneling, which bad been postulated as a rate-determining step in the predissociation, is not substantial. Intramolecular energy transfer seems to be the slaw step. Finally, there is evidence that on a time stale up to one rotational period, the predissociation kinetics is quite marle specific.