在分子轨道理论中,定域分子轨道模型很受化学家的欢迎,这是因为定域分子轨道对应于化学家长期使用的化学键的概念,比较直观,容易掌握。五十年代初,Hall和 Lennard-Jones提出了等价键轨道模型,这个模型简单、,形象,得到了进一步的发展,主要用于整理归纳分子的单电子性质,例如电离势等。六十年 In molecular orbital theory, localized molecular orbital models are very popular with chemists because the orbital molecular orbital corresponds to the concept of chemical bonds long used by chemists and is intuitive and easy to grasp. In the early 1950s, Hall and Lennard-Jones proposed an equivalent bond orbital model. This model is simple and has been further developed. It is mainly used for sorting out single-electron properties of molecules, such as ionization potentials. Sixty years