Potential energy surfaces of low-lying excited states of ICN have been calculated for linear and bent dissociation using the ab initio spin-orbit CI method with the effective spin-orbit Hamiltonian. Contrary to popular belief, all the relevant excited surfaces are bent in the Franck-Condon region and a conical intersection is found at a longer C-I distance, 2.70 Å. Based on the calculated surfaces, we propose a new model for the photodissociation dynamics.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry