摘要
根据分子拓扑理论 ,建立了一个新的拓扑指数Yχ,并用Yχ 对碱金属卤化物的晶格能u的ln(1 u)进行拟合 ,相关系数为 - 0 .9518.计算结果表明 ,新的拓扑指数易于计算 ,物理意义明确 。
Based on the molecular topological theory,a novel topological index Y\-χ of alkali metal halides is introduced in this paper.The index,which is very easy to calculate and also has good discrimination between alkali metal halides,is well correlated to the lattice energy of 20 alkali metal halides with good correlation coefficients (R=-0.9518) .The calculated values are in good agreement with experimental data.It is demonstrated that the method possesses the advantage of easy computation and clear physical significance.The predicted values of Y\-χ are also satisfactory.
