化学键
共价键
电子
未成对电子
化学
电子相关
化学物理
价键理论
原子物理学
价电子
价(化学)
分子物理学
计算化学
材料科学
物理
量子力学
原子轨道
有机化学
标识
DOI:10.1016/bs.aiq.2014.07.005
摘要
Chemical bonds are considered in light of correlation of valence electrons that is strengthened when the bond is dissociated. In the framework of the unrestricted Hartree-Fock single-reference version of the configuration interaction theory, effectively unpaired electrons lay the foundation of the electron correlation measure in terms of total number of the electrons (molecular chemical susceptibility). graphs and their singularities with respect to the interatomic distance allow presenting a quantitative description of stretching and breaking of chemical bonds. The approach validity is demonstrated on a large number of bonds of different order and chemical composition.
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