电子理论对话-11：谁说不约化到化合式

对于余瑞璜EET电子理论，关于键长（实验键距）没有什么好讨论的，有几条就是几条，是多长就是多长。关于等同键数，按照EET的思想，也没有什么讨价还价的余地。

等同键数（I_α），不但在求解键电子（n_α）需要用到，在求解键能等物性参数时也要用到。虽然把等同键数（I_α）扩大几倍似乎（同时扩大nc）对（n_α）没有影响，但是必然要影响到键能，即从键能的角度看，随便把等同键数扩大是错误的。也就是说，EET理论体系对等同键数有严格的要求，不可以随便扩大。

下面的文章就很好，完全把空间群占位原子数约化到化合式。

空间群表达式＝4Pt(4a-Pt)4N(4c-N),约化后得到

1PtN=1Pt(4a-Pt)1N(4c-N)，即

I_M＝1，对于4a-Pt；I_M＝1，对于4c-N。

作者原文下载

以上数据完全正确，等同键数据也满足余瑞璜EET的思想体系。如果键取到d=4.8041，还应该有一条键，就是4c-N--4c-N键，等同键数＝6，d=4.8041，单位是埃。

附录键络数据：

"a=",4.8041,"b=",4.8041,"c=",4.8041,"Delta=",.005

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