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拓扑指数~mE及其对无机物理化性质的预测

Keywords: 价电子轨道能量,拓扑指数,无机物理化性质

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Abstract:

为了预测无机物的一些理化性质,修改了Randic拓扑指数的点价值δi,构建了价电子轨道能量拓扑指数mE.用其0、1阶指数0E、1E与无机氢化物的pKa1值、20种碱金属卤化物的晶格能U、生成焓△rHm、水化能△rGmθ、核间距R0相关联,拟合的回归方程的相关系(指)数分别为0.9944(0.9958)、0.9967(0.9971)、0.9816(0.9816)、0.9791(0.9795)、0.9953(0.9953),满足优级或良级标准.预测取得了较好的结果.

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