化学键的量子化学研究.pdf

Journal of Advances in Physical Chemistry 物理化学进展, 2018, 7(2), 95-103 Published Online May 2018 in Hans. /journal/japc /10.12677/japc.2018.72012 A Quantum Chemistry Study of the Chemical Bond (2) Guangyao Zhou Beijing Kein Research Center for Natural Sciences, Beijing nd nd th Received: May 2 , 2018; accepted: May 22 , 2018; published: May 29 , 2018 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). Keywords Chemical Bond, Hellman-Feynman Electrostatic Theorem, Electron Sharing, Ionic Bond, Ionic Crystal, Electroneutrality Principle 化学键的量子化学研究(二) 周光耀 北京科音自然科学研究中心，北京 收稿日期：2018年5月2 日；录用日期：2018年5月22 日；发布日期：2018年5月29 日 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。 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. DOI: 10.12677/japc.2018.72012 周光耀 关键词 化学键，Hellman-Feynman静电定理，电子共享，离子键，离子晶体，电中性原理 Copyright © 2018 by author and Hans Publishers Inc. This work is licensed under the Creative Commons Attribution International License (CC BY). /licenses/by/4.0/ Open Access