经典价键理论的从头算计算方法

Ab Initio Computational Method for Classical Valence Bond Theory

价键理论是两大现代化学键理论之一,广泛应用于化学键本质和化学反应机理的研究。由于计算困难,价键理论应用局限于定性的讨论而无法有效地开展从头计算研究。现代经典价键理论在经典价键理论的理论基础上,引入合理有效的计算方法,提高了价键计算的效率。本文回顾近年来经典价键理论从头算方法在提高计算精度和拓展研究范围方面的发展,并简要展望价键理论方法的发展趋势。

In modern quantum chemistry,valence bond（VB） theory and molecular orbital（MO） theory are the two general theoretical approaches for chemical bonding.VB theory provides clear interpretation and chemical insights by employing covalent and ionic VB structures explicitly.This review focuses on the methodology development of the current modern classical VB methods in the improvement of computational accuracy and the extension of application areas.Moreover,the further development of modern classical VB methods is briefly prospected.