一种价态元素电负性的新标度  

A New Set of Electronegativities of Elements in Valence States

作　　者：喻典[1] 

机构地区：[1]重庆师范大学化学学院,重庆400047

出　　处：《无机化学学报》2005年第7期955-959,共5页Chinese Journal of Inorganic Chemistry

基　　金：重庆市教委科学技术研究项目(No.040806)。

摘　　要：本文利用原子的价层轨道能、共价半径和有效主量子数为主要参数,以静电力为基础计算了价态元素电负性,本文计算了78种元素常见价态的电负性,由此,产生了一套价态元素电负性的新标度,其计算公式为:■式中Ei为原子的价层轨道能,rc为原子的共价半径,n*为有效主量子数。该标度不但容易理解和计算,而且标度值比已有的文献值更接近传统的鲍林电负性值。此外,该标度值的相对大小还能反映配合物的稳定性,过渡金属收缩和镧系元素收缩等性质。The electronegalivities of 78 elements in valence states are calculated on the basis of electrostatic force by using the observed energies of valence orbitals of atoms, the covalent radius and the effective principal quantum number as main parameters. The evaluation of the electronegativity (X-y) of an element in valence state is given as follows: X-y=0.070n*(-Sigma Ei)(1/2)/r(u)(2) +0.820 Where E-i is the energy of the ith valence orbital of an atom, r(c) is the covalent radius, n* is the effective principal quantum number. This leads to a new set of electronegativities of elements in valence states for those elements in the periodic table that can be easily calculated and understood. And such values are in substantially better agreement with traditional Pauling values than those of electronegativities of elements listed in literatures. The ligand field stabilization, the transition-metal contraction, and the lanthanide contraction are reflected in the relative values of the electronegativity scale.

关 键 词：元素电负性 价态 有效主量子数 价层轨道能 共价半径 基础计算 计算公式 镧系元素 过渡金属 标度值 原子 静电力 稳定性 配合物 收缩 鲍林 

分 类 号：O611.63[理学—无机化学] O643.36[理学—化学]