摘要
采用密度泛函理论(DFT)中的B3LYP方法对混合二卤代乙烯化合物的结构(用6-31G(d,p)基组)作了计算,得出不同构型的最低能量值。用DFT方法中的B3LYP/6-311+G(3df,3pd)在相同的计算水平下,通过Mulliken布居数和键能分析考察了混合二取代乙烯分子取其优势构型的内在原因。
It were optimized to the geometries of minimum energy of cis-trans di-substituted ethylene by F, Cl. By the same DFT method of B3LYP/6 -311 ＋ G （3d f, 3pd）, the resonant frequency was also calculated through analysis of the effects of internal reasons by Mulliken populations.
出处
《科学技术与工程》
2007年第17期4435-4437,共3页
Science Technology and Engineering
