基于有机物系统命名法的原子序数 (gi)及其染色序数 (gi′)对分子中非氢原子具有优异的选择性 ,并能反映其所处的化学环境。 1阶原子序数自相关拓扑指数 (1G)及其染色指数 (1G′)定义为 :1G =∑ (gi·gi) - 1、1G′ =∑ (gi′·gi′) - 1。它们不仅计算简单 ,而且对烷烃、卤代烃的同分异构体的区分能力优于著名的Kier指数 (1Xv)。 2 7种卤代烷第一电离能 (Ip)的递变规律可表征为 :Ip=7.4 5 4 5 - 0 .79341G′ - 0 .70 6 71G + 1.5 5 14Xp,其复相关系数为 0 .9982 ,优于文献的 0 .9976。估算结果较好 Based on the nomenclature of organic systems, the atomic number (gi) and its dye number (gi ’) have excellent selectivity for non-hydrogen atoms in the molecule and can reflect the chemical environment in which they are located. The first order atomic number autocorrelation topological index (1G) and its dyeing index (1G ’) are defined as: 1G = Σ (gi · gi) - 1,1G’ = Σ (gi ’· gi’) - 1. They are not only computationally simple, but also superior to the well-known Kier index (1Xv) for their ability to distinguish isomers of alkanes and halocarbons. The first order ionization energy (Ip) of 27 kinds of alkyl halides can be characterized as follows: Ip = 7.45 4 5 - 0.79341G ’- 0 .70 6 71G + 1.5 5 14Xp, the complex correlation coefficient is 0.9982, Better than 0 .9976 in the literature. The estimated result is better