| 有效主量子数拓扑指数与分子总键能和晶格能的关系 |
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| 引用本文： | 冯长君.有效主量子数拓扑指数与分子总键能和晶格能的关系[J].化学研究,1999,10(2):57-60,63. |
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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： | 作者定义ＡｊＢｋ分子的有效主量子数拓扑指数（Ｐ）为：Ｐ＝∑（ｎＡ·ｎＢ）－０．５。它与化合物的总键能（ΔＥ）、晶格能（Ｕ）呈现高度相关性，其直线回归方程为：ΔＥ＝－２８．４５１８＋１１１７．８９８Ｐ，Ｒ＝０．９３５４Ｕ＝１９６．６７０３＋１６６５．６２６６Ｐ，Ｒ＝０．９８８２用它预测ΔＥ、Ｕ，估算值与实验值基本吻合
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| 关 键 词： | 有效主量子数拓扑指数 总键能 晶格能 相关性 |
| 文章编号： | 1008-1011(1999)-02-0057-05 |
Topological Index of Effective Principal Quantum Number P and Relationship Between P and Total Bond Energy or Lattice Energy of ABk Molecules |
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| Feng Changjun.Topological Index of Effective Principal Quantum Number P and Relationship Between P and Total Bond Energy or Lattice Energy of ABk Molecules[J].Chemical Research,1999,10(2):57-60,63. |
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| Authors: | Feng Changjun |
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| Abstract: | This paper presents the topological index of effective principal quantum number(n*) of AjBk molecules,represented by P defined as P=(n*An*B)-0.5.P has high correlativity for total bond energies (E) or lattice energies(U).Their linear regression equations are successfully built up: E=-28.4518 1117.898P,R=0.9354U=196.6703 1665.6266P,R=0.9882By these relation formulas the E and U have been predicted to obtain the estimated values consistent with the experimental values. |
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| Keywords: | topological index of effective principal quantum number total bond energy lattice energy correlativtity |
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