一、引言当前,化学科学研究正处在从描述性向推理性,从宏观向微观,从定性到定量急剧转化的变革之中。在此过程中,最主要的特点就是化学与数学、物理学、生物学等学科之间的相互渗透和综合发展。从半个世纪前到今天,化学中所用到的数学已从当时的初等数学发展到了今天的微积分、矢量、微分方程、Hilbert空间、群论等。早在30年代末到40年代初,Kimball等人对不同的分子结构所含有的杂化轨道的研究中就已经运用了群论。利用群论在对分子进行研究时,需 I. INTRODUCTION At present, chemical science research is in the process of transformation from descriptive to reasoning, from macro to micro and from qualitative to quantitative. In this process, the most important feature is the mutual penetration and comprehensive development between chemistry and mathematics, physics and biology. From half a century ago to today, the mathematics used in chemistry has evolved from elementary mathematics of the time to today’s calculus, vector, differential equation, Hilbert space, group theory and so on. As early as the late 1930s and early 1940s, Kimball et al. Used group theory in the study of hybrid orbitals contained in different molecular structures. Use group theory in the study of molecules, required