摘要
本文从密度泛函理论出发,获得绝对硬度η的算式:η=1/2(I—A)。这里I 和 A 分别为电离势和电子亲合能。对于无法获得 A 值的化学体(原子或离子),本文提出用半径和轨道能级数作计算的算式。本文还从绝对硬度均等化原理,着重讨论了金属羟配水合离子与皮革化学鞣性的关联,结果与实验事实是一致的。特别是本文第一次定量地讨论了鞣性问题。
With the beginning of density functional theory,the calculation equation of absolute hardness,η=1/2(I-A),recently is obtained,where I and A are expressed as ionization potential and electron affinity,respectively.And the other equations of absolute hardness are,in this paper,written out to fil those chemical species(atom or ion)which are difficult to look for the electron affinity.These equations involve the radius and the number of orbital energy level of the species.Then,with the emphasis on the hydrous hydroxide coor- dination compounds and its tanning property in the field of leather chemistry, the geometric mean principle for hardness equalization is used.The tanning property is quantitatively elaborated from the results of the absolute hardness for hydrous hydroxide coordination compounds and with relation for the absolute hardness of Cr^(3+)ion,which is first to the tanning chemistry.The results are consistent with the practical facts.
关键词
化学硬度
鞣性
羟配络合物
chemical hardness
hydroxide loor dination compounds
tanning property
