O(1D)相关论文
采用密度泛函理论(DFT)B3LYP方法在6-311++G(d,p)水平下研究了CF2ClBr与O(1D)反应的机理,并在QCISD(T)/6-311++G(d,p)/B3LYP/6-311......
The mechanism and kinetics for the reaction of propene(CH3CH=CH2) molecule with O(1D) atom were investigated theoretical......
利用密度泛函理论（DFT）研究了CHF2Br与O（^1D）的反应机理．首先在B3LYP／6—311＋G（d）水平上优化了各驻点的几何结构，并通过频率分析加以确认；然后......
用量子化学密度泛函理论(DFT)和G3B3方法,对O(1D)与CF2HCl的反应进行了研究.在B3LYP/6-311+G(d),B3LYP/6-311+G(2df,2pd)和G3B3计......
