物理
分子轨道
原子轨道
价电子
电子
分子中的原子
分子
化学键
轨道杂交
价(化学)
分子物理学
密度泛函理论
标识
DOI:10.1073/pnas.83.22.8440
摘要
The concepts of absolute electronegativity, chi, and absolute hardness, eta, are incorporated into molecular orbital theory. A graphic and concise definition of hardness is given as twice the energy gap between the highest occupied molecular orbital and the lowest unoccupied molecular orbital. Useful correlations can now be made between chemical behavior, visible-UV absorption spectra, optical polarizability, ionization potentials, and electron affinities.
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