化学键的量子化学研究(二)
A Quantum Chemistry Study of the Chemical Bond (2)
摘要: 阐述了化学键研究所涉及的几个基本量子化学概念。通过量子化学计算，进行分子轨道和电子密度差分析，从Hellman-Feynman静电定理的视角，考察了化学键之一离子键的本质，并研究了由离子键所构成的离子晶体的内在电子结构特征。离子键是在核(或基团)之间共享成键区电子所引起的结合力。
Abstract: Some quantum chemical concepts involved in study of chemical bonds are described. By means of quantum chemistry calculation, we conducted molecular orbital analysis and electron density difference anlaysis, and from view point of Hellman-Feynman electrostatic theorem, we investigated the nature of ionic bond, which is one of typical kind of chemical bond, and studied underlying electronic structure of ionic crystal, which is constructed by ionic bonds. We showed that ionic bond is binding force caused by electrons in bonding region shared among nuclei (or groups).
文章引用：周光耀. 化学键的量子化学研究(二)[J]. 物理化学进展, 2018, 7(2): 95-103. https://doi.org/10.12677/JAPC.2018.72012

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