原子及轨道电亲性:新能量标度及其相关分析

On Electroaffinity of Atoms and Orbitals: Novel Energy Scale and Related Correlation Analysrs with Other Scales

应用原子的平均电离能来近似度量电亲性或电负性。所提出的电亲性新标度XLL与总电离能U除以原子价壳层电子数目N即平均电离能B成正比 ,进一步地从原子总电离能T或平均电离能B可确定其价与杂化轨道电亲性。它们虽直接从基态自由原子计算得到 ,却与从热化学数据得到的鲍林电负性颇为一致 ,因而计算上避免了其经验性 ,也可方便地计算惰性元素的电亲性 ,应用上同样具有广适性 ,并已显示出其优越性和独到处。

Electroaffinity or electronegativity X LL is approximately proportional to the average ionization energy B , the total ionization energy U divided by the number of atomic valence shell electrons N , due to its vecy small electron affinity E . Furthermore, electroaffinity of the atomic valence and/or hybridization orbital can be also obtained from their individual capability of attracting valence electrons of an atomic valence and/or hybridization orbital by the ionization energies of valence electron in ground stated free atom and its various orbitals.