最近三十多年来,化学工作者无论是从事基础理论研究的或者是搞实验科学的,都越来越多地体会到量子力学在化学学科中的重要地位和作用。这是因为根据以薛定谔方程为基础的量子力学理论,原则上可以解决几乎所有的化学问题,对分子结构及其化学性能够做到准确定量地描述。换言之,化学家如果把他所研究的对象(一般皆系多原子分子),看做一个量子力学体系,原则上就能给出一个较为普遍的 For more than thirty years, chemists, whether engaged in basic theoretical research or experimental science, are increasingly aware of the important position and role of quantum mechanics in chemistry. This is because, according to the Schrödinger equation-based quantum mechanics theory, in principle, almost all chemical problems can be solved and molecular structures and chemical properties can be accurately and quantitatively described. In other words, if a chemist regards the objects he studies (usually polyatomic molecules) as a system of quantum mechanics, it would in principle be able to give a more general