| 等性扩展基杂化轨道的构造 |
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| 引用本文： | 常光洁,李隽.等性扩展基杂化轨道的构造[J].物理化学学报,1991,7(4):462-466. |
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| 作者姓名： | 常光洁 李隽 |
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| 作者单位： | Department of Chemistry, Hebei Teacher's University, Shijiazhuang 050016; Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou 350002 |
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| 摘 要： | 杂化轨道理论近来有了长足的发展,杂化轨道的构造方法主要有群论方法最大重叠方法,自然杂化轨道法和其它以分子轨道为基础构造杂化轨道的方法等。其中最大重叠杂化轨道不仅满足正交化条件而且能较定量地考虑到配体轨道的作用,因而已经得到广泛应用。本文在最大重叠原理的基础上得到了扩展基杂化轨道的解析形式。扩展基杂化轨道对一给定几何构型的分子M(X_1X_2…X_n),其中心原子M的n个杂化轨道与诸配体{X_i}形成一组方向键。M的杂化轨道(HO)和原子轨道(AO)可分别作为该分子对称操作群的表示之基。这两种不同基的表示进行约化之后,属于同一不可约表示的HO和AO是线性相
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| 关 键 词： | 杂化轨道 构造方法 扩展基 最大重叠 |
| 收稿时间： | 1990-04-23 |
| 修稿时间： | 1990-08-08 |
A CONSTRUCTION METHOD OF THE EXTENDED BASIS HYBRID ORBITAL |
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| Chang Guangjie.A CONSTRUCTION METHOD OF THE EXTENDED BASIS HYBRID ORBITAL[J].Acta Physico-Chimica Sinica,1991,7(4):462-466. |
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| Authors: | Chang Guangjie |
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| Institution: | Department of Chemistry, Hebei Teacher's University, Shijiazhuang 050016; Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou 350002 |
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| Abstract: | On the basis of the analysis of various construction methods of the hybrid orbitals, the conept of the extended basis hybrid orbital has been proposed for the hybrid orbital containing the atomic orbitals of nonvalent shell. Taking the bound conditions into account, we have derived the analytical form of the extended basis hybrid orbital with equivalent characters by using the principle of the maximum overlap. It is found that the hybrid character of one atomic orbital belonging to the central atom depends on its degree of overlap with the ligand orbitals. Some applications of this method have been given. |
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| Keywords: | Hybrid orbital Construction method Extended basis Maximum overlap |
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