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电子理论对话-8:EET电子理论只有1个,就是余瑞璜的

已有 6953 次阅读 2009-11-15 16:25 |个人分类:EET电子理论|系统分类:论文交流| 原子坐标, 余瑞璜, 电子理论

电子理论对话-8EET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

1A键,Ti-Tid2.8955IA36错误的等同键数

2)B键,Ti-Tid2.9503IB36错误的等同键数

3)C键,Ti-Tid4.1338IC36错误的等同键数

4)D键,Ti-Tid4.6830ID12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)

Iα=IM×IS×IK 中的:

IM1,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

Iα=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

Iα=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

Iα=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

Iα=1×2×1=2

 

完整数据下载



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