量子化学在缓蚀剂研究中的应用

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。

A review was provided of the application of quantum chemical methods including semi-empirical method, ab initio method and density functional theory in the study of corrosion inhibitors. The development trend and prospect of quantum chemical methods were proposed in relation to their application in the study of corrosion inhibitors. It was pointed out that quantum chemical methods had been widely used in analyzing the molecular structure and inhibition mechanism of corrosion inhibitors.