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  4. 量子化学在缓蚀剂研究中的应用

材料保护, 2010, 43(11): 36-39.

量子化学在缓蚀剂研究中的应用

于会华 1, , 张静 2, , 杜敏 3,

1.中国海洋大学化学化工学院,山东青岛266100

2.中国海洋大学化学化工学院,山东青岛266100

3.中国海洋大学化学化工学院,山东青岛266100

基金项目:   国家自然科学基金(40806030)  

关键词： 量子化学 , 缓蚀剂 , 量化参数 , 缓蚀机理 , 分子结构

Application of Quantum Chemical Methods in Study of Corrosion Inhibitors

近年来,量子化学在缓蚀剂分子结构和缓蚀机理研究中得到了广泛应用.概述了半经验算法,从头算和密度泛函方法3种量子化学理论计算方法及其在缓蚀剂研究中的应用,并对其在该领域的发展前景进行了展望.

参考文献

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