Based on characteristics and connectivity of the groups in molecules, the group contribution method and topological method was combined together, a new method was developed which can be used to calculate the density of alkyne from molecular structure.

• 摘要根据分子中基团的特性和连接性，将基团贡献法和拓扑方法结合在一起，发展了一种计算炔烃密度的新方法－基团键贡献法，该方法具有基团贡献法适用范围广和拓扑方法计算结果准确可靠的特点。