Photodissociation of acetaldehyde, CH3CHO → CH4+CO:: II.: Direct ab initio molecular dynamics study

A total of similar to 700 trajectories have been calculated for the title reaction using the direct ab initio molecular dynamics method at the RMP2(full)/cc-pVDZ level with the microcanonical sampling technique for the initial condition. It was found that the current result for product energy and state distributions is similar to the previous one obtained at the same level of theory [Y. Kurosaki, K. Yokoyama, J. Phys. Chem. A 106 (2002) 11415]. This is because in this reaction there is a substantial coupling between the reaction coordinate and another degree of freedom on the way from transition state to products. (c) 2006 Elsevier B.V. All rights reserved.