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nh2ch4反应速率常数的理论研究
Authors
孙仁安
杨佳妮
+3 more
陶占良
靳菲
韩克利
Publication date
Publisher
Abstract
用密度泛函B3LYP方法,在6-311G*基组下,优化NH2+CH4→NH3+CH3;NH2+CH4→CH3NH2+H反应各驻点的几何构型,在QCISD(T)/6-311G*水平下进行了单点能的计算,得到了两个反应的能垒分别为70.16kJ/mol和238.02kJ/mol。同时我们又详细的讨论了反应途径信息,采用传统过渡态理论计算了在300-2100K两个反应的速率常数
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Last time updated on 07/01/2020