电负性
正式收费
原子半径
Atom(片上系统)
安萨茨
价(化学)
化学
有效核电荷
原子物理学
价电子
范德瓦尔斯半径
半径
原子轨道
穆利肯种群分析
电子
计算化学
范德瓦尔斯力
密度泛函理论
量子力学
物理
分子
嵌入式系统
计算机科学
有机化学
计算机安全
作者
Dulal C. Ghosh,Tanmoy Chakraborty
出处
期刊:Journal of Molecular Structure-theochem
[Elsevier BV]
日期:2009-07-01
卷期号:906 (1-3): 87-93
被引量:58
标识
DOI:10.1016/j.theochem.2009.04.007
摘要
Gordy identified electronegativity of an atom with the electrostatic potential felt by one of its valence electrons and suggested an ansatz, χ = Zeff/rcov where χ is the electronegativity, Zeff is the effective nuclear charge and rcov is the radial distance equal to atom’s single bond covalent radius. In this report we have elucidated that the use of covalent radius in evaluating the electronegativity, (χ), of atoms through Gordy’s formula, χ = Zeff/rcov, is not justified. Armed with this knowledge and relying upon the electronegativity equalization principle, we have argued that the most probable radius (Slater radius), and not the covalent radius, is the fundamental size descriptor of atoms in mathematical formulation of electronegativity property of atoms. We have also suggested that the electronegativity, χ, is not equal to Zeff/r according to Gordy’s original formula rather it is proportional to Zeff/r and the new electronegativity ansatz is χ = [a(Zeff/r) + b], where a and b are constants and r is the Slater (most probable) radius of atoms. We have taken care so that the electronegativity is evaluated in proper unit i.e. energy unit. We have computed the electronegativity of 103 elements of the periodic table through the new suggested ansatz and using Slater radii and effective nuclear charge computed by us. The evaluated new electronegativities are found to satisfy the sine qua non of a reasonable scale of electronegativity by exhibiting periodicity of periods and groups, and observing silicon rule and correlating many physico-chemical properties of elements. The intrinsic inertness of Hg atom is revealed in the present scale.
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