THEORETICAL-STUDIES ON THE CHEMICAL-REACTION MECHANISMS OF AN AL ATOM WITH THE CO2 MOLECULE

The potential energy surfaces for the reaction of an Al atom with a CO2 molecule are studied by ab initio molecular orbital methods. The reaction takes two steps: the initial formation of the AlCO2 complex and the subsequent dissociation of AlO from CO. With trans- and C2-upsilon-type AlCO2 complexes, the reaction is a typical charge-transfer-reaction mechanism. The two transition states of the AlCO2 dissociation, to AlO(A(2)PI) + CO and to AlO(X(2)SIGMA+) + CO, are close to each other in energy. Accordingly, a surface crossing possibly occurs between the reaction paths to the AlO(A(2)PI) and AlO(X(2)SIGMA+) products.