Abstract : The bimolecular single collision reaction potential energy surface of an isocyanate NCO radical with a ketene CH2CO molecule was investigated by means of B3LYP and QCISD(T) methods.

• 摘要 ： 采用B3LYP和QCISD(T)方法计算得到了NCO自由基与乙烯酮(CH2CO)双分子单碰撞反应势能面。