Ab initio theoretical studies of potential energy surfaces in the photodissociation of the vinyl radical. I. Ã state dissociation

The mechanism of photodissociation of the vinyl radical, C ₂H₃ was studied with high-level ab initio methods. Geometry optimizations of stationary points and surface crossing seams were performed with complete active space self-consistent field method. Both internal conversion and intersystem crossing channels which bring the excited vinyl radical down to ground state potential energy surface were identified.