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某原子在不同分子中的电负性并非常数,而决定于该原子的价态并受与其邻接原子的影响。近来Hinze等利用Mulliken方法,根据Slater参数计算价态能量,从而计算价态电离势(I_v)与价态电子亲和能(E_v),求出元素在不同价态的轨道电自性。这种方法主要困难是E_v与I_v的计十算过繁而且E_V的计算依赖原子基态的电子亲和能E,E是由经
The electronegativity of a certain atom in different molecules is not constant, but depends on the valence state of the atom and is affected by its adjacent atoms. Recently, Hinze et al. Used the Mulliken method to calculate the valence energy according to the Slater parameter to calculate the valence ion (I_v) and the valence electron affinity (E_v), and obtain the orbital self-properties of the element at different valence states. The main difficulty of this method is that the calculation of E_v and I_v is too complicated and the calculation of E_V depends on the electron affinity E, E of the atomic ground state.