【摘要】 采用密度泛函理论(DFT)的B3LYP方法,在6-311++G(d,p)基组水平上研究了H2CO与HO自由基反应的微观机理,全参数优化了反应过程中各反应物、中间体、过渡态和产物的几何构型.研究发现:H2CO与HO自由基反应的两条反应通道都是可行的,其生成产物是H2,CO2和H原子.从构型参数看,对于经典分子的计算结果与文献值很接近,表明计算的结果是可靠的.更多还原

【Abstract】 Density function theory method,B3LYP was performed to study the reaction mechanism of the reaction between H₂CO and HO. The geometric configurations of reactants,intermediates,transition states and products were optimized by B3LYP method at the 6-311++G（d,p） level.Comparing the two pathways’ activation energies,one can find that the two pathways are feasible.The products of the reaction of H₂CO+HO are H₂,CO₂ and H atom.As to the configuration of classic molecules,our calculated results are in good agreement with the values in literature.So,the calculated results should be reliable.更多还原