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含能材料  2015 

ClF3O与H2O反应机理的密度泛函理论研究

DOI: 10.11943/j.issn.1006-9941.2015.04.007

Keywords: ClF3O H2O 反应机理 密度泛函理论

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Abstract:

应用量子化学密度泛函理论对ClF3O和H2O的反应机理进行了研究。在B3PW91/6-31++G(d, p)水平上优化了反应通道上的反应物、中间体、过渡态和产物的几何构型, 计算了它们的振动频率和零点能,并对能量进行了零点能校正(E+ZVPE就是对能量进行了零点能校正的值),找到了反应通道。结果表明:ClF3O和H2O极易发生反应,水足量时有利生成HF、HClO2和HClO4; 水少量时有利于生成HF和ClFO

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