摘要
用量子化学MP2方法在 6 311+ +G 水平上优化了CH3自由基与臭氧反应物、中间体、过渡态和产物的几何构型 ,并对它们进行了能量计算 ,对能量计算结果考虑了零点能(ZPE)校正 .研究结果表明 :CH3自由基与臭氧有较强的反应活性 ,且反应热效应较大 ,为强放热反应 .
The geometries of reactants,transition states,intermediates and products of the radical CH 3 and ozone reaction have been optimized using ab initio MP2 method at 6 311++G ** level.The transition states and intermediates along the pathway were verified by frequency analysis.The energy of each stationary point on the potential enery surface was computed at the same level. The results show the CH 3+O 3 reaction is strongly exothemic.
出处
《四川大学学报（自然科学版）》
CAS
CSCD
北大核心
2002年第4期729-732,共4页
Journal of Sichuan University(Natural Science Edition)
