Theoretical studies on the intermediate complex mechanism of the energy transfer reaction of O(D-1)+CO2((1)Sigma(+)(g))-> O(P-3)+CO2((1)Sigma(+)(g))

The reaction mechanism of spin-forbidden energy transfer reaction O(D-1) + CO2 ((1)Sigma(g)(+)) --> O (P-3) + CO2 ((1)Sigma(g)(+)) was investigated by ab initio quantum chemistry methods. The cdnical intersection of the two surfaces of CO3 intermediate complex with multipl-spin electronic states was searched by using CASSCF(6,8) /6-311G* method. The intermediate complex channel are supported by the calculations of spinorbit coupling and transition probability.