Ab Initio Study On The Mechanism Of Some Materials Reaction With O(～1D) And O(～3P)

In this article, the reaction mechanisms of O(3P) and O('D) reaction with some materials have been studied by high level ab initio computation. The results are list following:1. Theoretical Study on Reaction between O(lD) and CF2HC1By means of the density functional theory (DFT) and the Moller Plesset second-order correlation energy correction (MP2), the reaction between O(*D) and CF2HC1 is studied. The geometries of the reactants, the transition states, and the products are completely optimized at the B3LYP/6-311+G(d) and B3LYP/6-311+G(2df,2pd) computational levels, and the MP2(full)/6-311+G(2df,2pd) single-point energy calculations are performed. All the transition states are verified by the IRC calculations. The mechanism of the reaction is confirmed.2. Theoretical study on reaction mechanism of O(1D) with CH2FCF3By means of the density functional theory (DFT) and the G3(MP2)B3 method, the reaction between O('D) and CHaFCFj was studied. The geometries of the reactants, the transition states, and the products were completely optimized at the UB3LYP/6-31G(d) computational levels. The electronic densities also were computed at the UB3LYP/6-311++G(3df, 3pd) level. All the transition states were verified by the vibrational analysis and the IRC calculations. The mechanism of the reaction was confirmed.3. Reaction of O(3P) with C1ONO2: A MP2 computationThe potential energy surfaces (PES) for O(3P) + C1ONO2 reactions have beenstudies using the density functional method (DFT/B3PW91) at the 6-3 Ig* level and correlation energy correction (MP2) at the 6-31 lg(2df) level. Geometries, energies, and vibrational frequencies of reactants, transition states, intermediate and products have been examined. The reliable energies have been obtained Quadratic CI calculation (QCISD) at the 6-311 g(2df). The electron density of intermediates and transition states also had been studied.4. Ab initio study on O(3P) reaction with CHBr2 radicalBy means of the second-order Moller-Plesset correlation energy correction (MP2) and the QCISD(T) calculation method, the reaction between O(3P) and CHBr2 was studied. The geometries of the reactants, the transition states, and the products were completely optimized at the UMP2/6-31 G(d) computational levels. All the transition states were verified by the vibrational analysis and the IRC calculations. The mechanism of the reaction was confirmed.