【摘要】 利用abinitio方法对CH3CH2+O(3P)反应进行了理论研究,在MP2/6311+G(d,p)水平上优化得到了反应途径上的反应物、中间体、过渡态和产物的几何构型和谐振频率,并在QCISD(T)/6311+G(d,p)水平上进行单点能计算.计算结果表明:CH2O+CH3、CH3CHO+H和CH2CH2+OH是主要反应产物,其中CH2O+CH3主要来自反应通道A1:(R)→IM1→TS3→(A),CH3CHO+H主要来自反应通道B1:(R)→IM1→TS4→(B),CH2CH2+OH主要来自直接抽提反应通道C1和C2:(R)→TS1(TS2)→(C).计算结果同时表明该反应生成CO的通道能垒是非常高的,CO应该不是主要产物.更多还原

【Abstract】 The reaction for CH₃CH₂+O（³P） was studied by ab initio method. The geometries of the reactants, intermediates, transition states and products were optimized at MP2/6-311+G（d,p） level. The corresponding vibration frequencies were calculated at the same level. The single-point calculations for all the stationary points were carried out at the QCISD（T）/6-311+G（d,p） level using the MP2/6-311+G（d,p） optimized geometries. The results of the theoretical study indicate that the major products are the CH₂O+CH₃, CH₃CHO+H and CH₂CH₂+OH in the reaction. For the products CH₂O+CH₃ and CH₃CHO+H, the major production channels are A1: （R）→IM1→TS3→（A） and B1: （R）→IM1→TS4→（B）, respectively. The majority of the products CH₂CH₂+OH are formed via the direct abstraction channels C1 and C2: （R）→TS1（TS2）→（C）. In addition, the results suggest that the barrier heights to form the CO reaction channels are very high, so the CO is not a major product in the reaction.更多还原