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(3df, 3pd), the resonant frequency was also calculated through analysis of the effects of internal reasons by Mulliken populations.
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钟爱国 戚君蓉. 乙烯二卤代物优势构象的量子化学研究[J]. 科学技术与工程, 2007, (17): 4435-4437. ZHONG Ai-guo, QI Jun-rong. DFT Study on the Dominant Conformation of substituted Ethylene[J]. Science Technology and Engineering,2007,(17):4435-4437.
