| 有效主量子数拓扑指数及其应用 |
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| 引用本文： | 秦正龙.有效主量子数拓扑指数及其应用[J].计算机与应用化学,2003,20(6):802-804. |
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| 作者姓名： | 秦正龙 |
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| 作者单位： | 徐州师范大学化学系,江苏,徐州,221116 |
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| 基金项目： | 江苏省高校自然科学研究基金(02KJB150008) |
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| 摘 要： | 利用电负性、成键电子数、有效主量子数定义的原子结构参数为t_i,由t_i建构有效主量子数拓扑指数~nK=∑(t_i·t_j·t_k…)~(0.5),其中,0价指数~0K=∑(t_i)~(0.5),1阶指数~1K=∑(t_i·t_j)~(0.5)。~0K、~1K与碱金属卤化物的晶格能、键长、标准熵的相关系数依次为0.9957、0.9849、0.9735。~1K与碱金属卤化物的反应微分截面也具有良好的相关性。~nK是一种比较理想的拓扑指数,可用于碱金属卤化物理化性质的预测。
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| 关 键 词： | 有效主量子数 拓扑指数 碱金属卤化物 理化性质 相关性 分子结构 |
| 文章编号： | 1001-4160(2003)06-802-804 |
| 修稿时间： | 2003年5月26日 |
The topological index of effect principle quantum number and its applications |
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| QIN ZhengLong.The topological index of effect principle quantum number and its applications[J].Computers and Applied Chemistry,2003,20(6):802-804. |
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| Authors: | QIN ZhengLong |
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| Abstract: | Structure parameter tt of an atom is defined in terms of electeronegativity, bonded electron number and effect principle quantum number. The topological index of effect principle quantum number n K is set up by ti as , in which K and K among "K are defined as and K are highly correlated with lattice energies, bond length and standard entropies of alkali metal halides. Their correlation coefficients are 0.9957, 0.9849,0.9735 respectively. K has good correlativity for reaction differential section of alkali metal halides as well. n K is an ideal topological index which can be to predict the physical and chemical property of alkali metal halides. |
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| Keywords: | topological index effect principle quantum number alkali metal halide physicocheraical property correlativ-ity |
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