电子理论对话-8：EET电子理论只有1个，就是余瑞璜的

余瑞璜EET电子理论的计算基础是严格的晶体学数据，这一前提条件是惟一的，是绝对不可以随便来的。

对于一个确定的晶体，有几条键，这些键是由什么原子组成的，组成这些键的两边的原子的（配对）配位数，以及由此计算得的等同键数，这些基本的参数是不能随便来的，否则，就不是余瑞璜的EET电子理论。

本次对话文章中，第二作者就是刘志林，如果有网友以他的书为标准，那肯定是错了。

作者原文下载

把这篇文章的晶体学数据列出来，就是

1）A键，Ti-Ti，d＝2.8955，IA＝36；错误的等同键数

2）B键，Ti-Ti，d＝2.9503，IB＝36；错误的等同键数

3）C键，Ti-Ti，d＝4.1338，IC＝36；错误的等同键数

4）D键，Ti-Ti，d＝4.6830，ID＝12；错误的等同键数

博主讨论如下：

空间群表达式＝2Ti(2c-Ti)

约化到化合式，即Ti，就是：1Ti=1Ti(2c-Ti)

I_α=I_M×I_S×I_K 中的：

I_M＝1，对于任何位置的Ti；

正确的数据及其解释：

1,"  ","2c-Ti","---","2c-Ti","      d===",2.8944

"2c-Ti",":",0,-1.7017,3.5122,"           Z=",6

"  SP coordinates=",.333,-.333,1.25

"2c-Ti",":",1.4751,-.8534,1.1708,"       Z=",6

"  SP coordinates=",.667,.333,.75

I_α=1×6×1=6

2,"  ","2c-Ti","---","2c-Ti","      d===",2.9502

"2c-Ti",":",-1.4751,-.8534,1.1708,"          Z=",6

"  SP coordinates=",-.333,-.667,.75

"2c-Ti",":",1.4751,-.8534,1.1708,"          Z=",6

"  SP coordinates=",.667,.333,.75

I_α=1×6×1=6

3,"  ","2c-Ti","---","2c-Ti","      d===",4.1309

"2c-Ti",":",1.4751,.8534,-1.1708,"          Z=",6

"  SP coordinates=",.333,.667,.25

"2c-Ti",":",1.4751,4.2567,-3.5122,"          Z=",6

"  SP coordinates=",-.333,1.333,-.25

I_α=1×6×1=6

4,"  ","2c-Ti","---","2c-Ti","      d===",4.683

"2c-Ti",":",1.4751,-.8534,1.1708,"          Z=",2

"  SP coordinates=",.667,.333,.75

"2c-Ti",":",1.4751,-.8534,5.8538,"          Z=",2

"  SP coordinates=",.667,.333,1.75

I_α=1×2×1=2

完整数据下载