| 原子、分子和晶体中电荷密度分布分析的一个新方法(英) |
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| 引用本文： | 钮吉尔. 原子、分子和晶体中电荷密度分布分析的一个新方法(英)[J]. 华东师范大学学报(自然科学版), 1993, 0(2) |
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| 作者姓名： | 钮吉尔 |
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| 作者单位： | 德国锡根大学理论化学系 钮吉尔是华东师大成人教育学院教师，现在德国锡根大学攻读博士学位W.H.■.Schwarz，锡根大学化学系教授、系主任、钮吉尔的导师. |
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| 摘 要： | 本文提出一个从X-射线实验数据出发分析电荷密度分布图的新方法.有关此法的完整的量子理论推导可见文献[1,2].这个新方法的特点在用非球形原子组成预分子,在精化原子结构参数(即原子坐标,热振动参数,标度因子,消光因子)的同时还精化了价轨道的量子参数(即轨道形状参数,轨道方向参数和布居数).使得原混杂于传统研究方法中的价轨道信息得以分离,从而真正的化学形变密度和分离所得的价轨道量子信息,可帮助我们更进一步地理解分子间及分子内的相互作用,成键本质等….该法被应用于一系列的不同晶体,结果与分析详见正文.
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| 关 键 词： | 电荷密度 X射线结构测定 化学键 分子间相互作用 原子形状 轨道布 居数 轨道方向 形变密度 |
Electron Density Distributions In Atoms, Molecules And Crystals A New Approach To Understand Intra-And Inter-Molecular Interactions |
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| JIEB NIU W. H. E.SCHWABZ. Electron Density Distributions In Atoms, Molecules And Crystals A New Approach To Understand Intra-And Inter-Molecular Interactions[J]. Journal of East China Normal University(Natural Science), 1993, 0(2) |
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| Authors: | JIEB NIU W. H. E.SCHWABZ |
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| Affiliation: | Theoretical Chemistry University Siegen Germany |
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| Abstract: | A new approach to interprete electron density distributions with respect to intra-and intermolecular interactions is suggested.An algorithm has been developed in order to obtain not only the structural parameters of the atomic cores from an experimental crystallographic x-ray diffraction data set, but also population and direction parameters of the partially filled atomic valence shells in the molecule or crystal, and the genuine chemical deformation density.Thereby, the latter two pieces of information are no longer lumped together as in the traditional difference densities.Relations between the atomic orientation parameters, the chemical deformation densities and chemical bonding are derived. |
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| Keywords: | electron density x-ray structure determination chemical bonding intermolecular interaction atomic shape orbital population orbital orientation deformation density |
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