Abstract
The triplet and singlet potential energy surfaces for the reaction of C 6H 5CH 2O 2 with HO 2 have been explored by ab initio molecular orbital calculations. The mechanisms for formation of possible product channels involved in both triplet and singlet potential energy surfaces have been predicted using a dual-level approach to density functional theory (B3LYP/6-311++G(3df,3pd)//B3LYP/6-311G(d,p)). Our results show that the products C 6H 5CH 2OOH + 3O 2 are the major products, while the products C 6H 5C(O)H + OH + HO 2 are the secondary products. The other products may be minor or negligible in the overall reaction of C 6H 5CH 2O 2 + HO 2.
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