【摘要】 利用密度泛函理论（B3LYP）计算了¹CH₂＋N₂O反应的反应物、中间体、过渡态及产物的几何构型.进而用从头算方法（QCISD（T））计算了单点能量.由此描绘了反应的势能面，确定了反应的最终产物通道为N₂＋H₂CO和NO＋HCN＋H.后者比前者有更大的分支比.N₂、H₂CO、NO、HCN的存在有待于实验检测.作者认为,反应在室温下是加成-消除机理，而在高温下可以通过直接取代的机理获得N₂＋H₂CO.更多还原

【Abstract】 DFT-B3LYP was used to calculate the geometries of intermediates,transition states reactants products for ¹CH₂＋N₂O reaction using the 6-31G（d,p） basis set. Single point energies were calculated on the QCISD（T）/6-311G（d,p） level. The potential energy surfaces on the title reaction were characterized. The final product channels including N₂＋H₂CO and NO＋HCN＋H were found. The product channel of NO＋HCN＋H is more competitive than that of N₂＋H₂CO. The products N₂, H₂CO, NO, and HCN should be observed in the experiment. We think that the title reaction proceeds by an addition-elimination mechanism at room temperature. At higher temperature, directive abstraction channel with N₂＋H₂CO products becomes a possible pathway. The present work assists the experimental worker to determine reaction products.更多还原