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.
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.
出处
《四川师范大学学报（自然科学版）》
CAS
CSCD
北大核心
2005年第6期695-698,共4页
Journal of Sichuan Normal University（Natural Science）
基金
四川省青年科学基金资助项目
关键词
反应机理
过渡态
活化能
Reaction mechanism
Transition state
Activation energy
