一种价态元素电负性的新标度

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：X_y=0.070n^*(-∑E_i)^1/2/r_c²+0.820式中E_i为原子的价层轨道能，r_c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。

A New Set of Electronegativities of Elements in Valence States

The electronegativities 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 (Xy) of an element in valence state is given as follows:Xy=0.070n* 0.820Where Ei is the energy of the ith valence orbital of an atom, rc 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.