化学键的量子化学研究(一)

Abstract

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，考察了化学键之一共价键的本质，共价键是在核(或基团)之间共享成键区电子所引起的结合力。 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 analysis, and from view point of Hellman-Feynman electrostatic theorem, we investi-gated the nature of covalent bond, which is one typical kind of chemical bond. We showed that covalent bond is binding force caused by electrons in bonding region shared among nuclei (or groups).