| 价电子平均能级连接性指数及其应用 |
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| 引用本文： | 冯长君. 价电子平均能级连接性指数及其应用[J]. 化学物理学报(中文版), 2000, 13(1): 66-70. DOI: 10.1088/1674-0068/13/1/66-70 |
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| 作者姓名： | 冯长君 |
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| 作者单位： | 徐州教育学院化学系 徐州 221006 |
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| 摘 要： | 定义价电子平均能级（δi）为：δi=(ni-1)(ni+ΣEij)0.5/(1+mi)。由δi建构分子连接性指数（mQ）,其中,0Q=Σ(δi)-0.5、1Q=Σ(δiδj)-0.5。0Q与无机物总键能ΔE、0Q2与过渡元素卤化物的ΔfHmθ、1Q0.5与碱金属卤化物晶格能U、0Q及1Q与无机氢化物pKa的相关系数分别为0.9734、0.9769、0.9906、0.9945,均优于文献方法。mQ是一种结构选择性、性质相关性俱佳的拓扑指数。
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| 关 键 词： | 价电子平均能级 连接性指数(mQ) 卤化物 氢化物 物理化学性质 相关性 |
The Connection Index of Average Energy Level for Valence Electron and Its Applications |
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| Feng Changjun. The Connection Index of Average Energy Level for Valence Electron and Its Applications[J]. Chinese Journal of Chemical Physics, 2000, 13(1): 66-70. DOI: 10.1088/1674-0068/13/1/66-70 |
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| Authors: | Feng Changjun |
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| Abstract: | The average energy level(i)of valence electron is defined as i=(ni-1)(ni+ΣEij)0.5/(1+mi).The new connection index 0Qand 1Q which are set up by i are defined as 0Q=Σ(i)-0.5 and 1Q=Σ(ij)-0.5.The correlation coeficients of 0Q and ΔE,0Q2 and ΔE,1Q0.5 and U,pKa and 0Q,1Qare 0.9734,0.9769,0.9906,0.9945 respectively.Their correlativities are even more ideal than those of the literature methods.mQ is a new molecular topogical index which have good structurese lectivity and highly property corrlativity. |
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| Keywords: | Valence electron average energy level Connection index(mQ)Halide Hydride Physico-chemical property Correlativity |
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