Theoretical studies on the CF3Br+O(3P, 1D) reaction mechanism based on density functional theory and vibrational mode analysis

All species involving the reaction system of CF3Br + O (P-3, D-1) has been optimized extensively using Gaussian94 procedure at the B3LYP/6-311++G** level. The overall profile of potential energy surface was drawn out. We used the vibrational mode analysis to elucidate the reaction mechanism, and used electron population analysis to study the geometry of five intermediates and three transition states. Intermediate CF3OBr has the lowest internal energy on the potential energy surface, and CF2O + BrF are the end products. (C) 2004 Elsevier B.V. All rights reserved.