摘要
本文采用简正坐标方法详细考察了ZSM-5分子筛双五元环结构发现符合该结构的力场接近我们建立的力场V.计算结果表明1000cm^(-1)以上的振动频率是由Si-O键的内部和外部伸缩振动产生的;800cm^(-1)左右的谱峰是Si-O键伸缩和O-Si-O变角共同振动的结果;460cm^(-1)左右的谱峰是由Si-O-si,O-Si-O及扭转角影响产生的,文献上把550cm^(-1)谱峰归属为双五元环的特征频率,在理论计算上没有得到确认。
The Structure of ZSM-5 is based on the double—five ring. In this work, we choose T_(10)O_(12) as a basic model to deal with its structure. Four kinds of previous force fields are used for the calculation, but the results are not satisfied. When we conbine Badgen's force field with Batsanov's one, the calculated frequencies become much better. The suitable assignments are also given to the mid—infared spectra of ZSM—5 zeolite.
