根据量子化学的定性发展趋势,结合近十几年来Walsh 图方法在说明或预断简单多原子分子的几何构型方面的广泛应用,本文系统地总结了Walsh 图方法的发展概况及其理论基础(即QMOT 规则),结合多种分子系列说明了Walsh 图的定性构制及其应用,并通过与定量、半定量方法的比较,讨论了Walsh 图方法的理论实质及其应用条件。最后,简述了Walsh 图方法用于分子结构研究的普遍性和重要意义。 According to the qualitative development trend of quantum chemistry and the extensive application of the Walsh graph method in describing and predicting geometric configurations of simple polyatomic molecules in recent decades, this paper systematically summarizes the development of the Walsh graph method and its theoretical basis QMOT rule), the qualitative structure of Walsh map and its application are described by combining a variety of molecular series. By comparison with quantitative and semi-quantitative methods, the theoretical essence of Walsh graph method and its application conditions are discussed. Finally, the generality and significance of the Walsh plot method for the study of molecular structure are briefly described.