A CASSCF study on photodissociation of acrolein in the gas phase

The potential energy profiles, governing the dissociation of CH2CHCHO to CH 3CH + CO, CH2CH + CHO, and CH2CHCO + H in the ground state as well as in th e excited singlet and triplet states, have been determined using different ab initio quantum mechanical methods with a correlation-consistent atomic n atural orbital basis set, cc-pVDZ. The most probable mechanism leading to d ifferent products is characterized on the basis of the obtained potential e nergy profiles and their crossing points. Also, the geometric and electroni c structures of some low-lying electronic states of acrolein, methylketene, methylcarbene, and the CH2CHCO radical are determined by the CASSCF comput ations.