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环境化学  2015 

Cl+CH2CO多通道反应机理的研究

Keywords: 乙烯酮,多通道反应,振动模式

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Abstract:

用B3LYP/6-311++G**方法计算了CH2CO与Cl多通道反应不同驻点的几何构型、振动频率和能量,通过振动模式分析来阐明反应物、过渡态、中间体和产物之间的关系.确定了主要的反应通道和次要的反应通道.提出了一种新的反应机理的研究方法.

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