摘要
本文概述了缓蚀剂量子化学研究方面的成果。着重讨论了缓蚀性能与量子化学参数（如ＨＯＭＯ能量，ＬＵＭＯ能量，电荷分布等）以及分子的电荷分布与缓蚀机制间的关系，并分析了质子化作用对分子量化计算结果的影响，最后简述了缓蚀剂研究中使用的量子化学方法。
The results of research on quantum chemical study for corrosion inhibitors were reviewed.The following aspects were mainly discussed:relations between the inhibition efficiency and quantum parameters(such as HOMO energys LUMO energy,electron density et al),inhibition mechanism and electron distribution of the inhibitors.The protonation effect on the results of quantum chemistry calculation was also analysed.Finally,the quantum chemistry methods used for investigation of corrosion inhibition were outlined.
出处
《中国腐蚀与防护学报》
CAS
CSCD
1995年第3期229-236,共8页
Journal of Chinese Society For Corrosion and Protection
基金
腐蚀科学国家重点实验室项目
国家自然科学基金
关键词
缓蚀剂
量子化学
缓蚀机理
Inhibitor
Quantum chemical study
Inhibitive mechanism
