摘要
本文用CNDO／2方法，计算了杂原子沸石表面羟基的平衡键长，进而求得了其红外光谱值，结果与实验符合很好，表明该法对于气相酸性的计算和预测是准确可行的。
The article uses the CNDO/2 method to count equilibrioam bond length of hetero atomsurface zeolite hydroxyls to determine the IR spectra value of the group. The result agreeswith the experimental value well. This method for analyzing gas phase and acidity calculations makes it clear that it is feasible and accurate.
出处
《哈尔滨师范大学自然科学学报》
CAS
1997年第6期53-56,共4页
Natural Science Journal of Harbin Normal University
关键词
杂原子沸石
羟基
红外光谱
hetero-arom zeolite
hydraxyls group
IR spectra.
