tert. Tertiary

The reaction between methyl radicals and carbon monoxide was studied by using the B3LYP/6-311G~(**)and QCISD(T)/6-311G~(**) single-point levels.

采用密度泛函B3LYP/6-311G**和QC ISD(T)/6-311G**方法计算研究了CH3。

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.

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 。