在邻接矩阵的基础上 ,建立化合物的主量子数拓扑指数 mX :0 X =Σ(δi) 0 .5,1X =Σ(δi·δj) 0 .5,并计算了 13个系列 94个分子的0 X、1X值。发现0 X或1X与这些化合物的气相色谱保留指数RI有很好的相关性。相关系数均在 0 .97以上 ,略优于文献方法。并且物理意义明确 ,计算简单 ,使用方便。 On the basis of the adjacency matrix, the topological index mx of main quantum number of the compound is established: X = Σ (δi) 0 .5,1X = Σ (δi · δj) 0 .5, and 13 series of 94 molecular 0 X, 1X value. It has been found that 0 X or 1 X has a good correlation with the gas chromatographic retention index RI of these compounds. Correlation coefficients were above 0.97, slightly better than the literature method. And the physical meaning of a clear, simple calculation, easy to use.