Photodissociation of acrylic acid in the gas phase: An ab initio study

The potential energy profiles, governing the dissociation of acrylic acid ( CH2CHCOOH) to CH3CH + CO2, CH2CHOH + CO, CH2CH + COOH and CH2CHCO + OH in t he ground as well as in the excited singlet and triplet states, have been d etermined using different ab initio quantum chemical methods with a correla tion-consistent atomic natural orbital basis set of cc-pVDZ. The most proba ble mechanism leading to different products is characterized on the basis o f the obtained potential energy surfaces of the dissociation and the crossi ng points of the surfaces.