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Density Functional Study on Geometries and Stability of cis and trans isomers of Difluoroethylene
Fan Xiaowei*,Geng Zhenduo
Author NameAffiliationE-mail
Fan Xiaowei* Department of Physics, Henan Normal University, Xinxiang 453007 xwfan@henannu.edu.cn 
Geng Zhenduo Department of Physics, Henan Normal University, Xinxiang 453007  
Abstract:
The geometries and their harmonic frequencies of the difluoroethylene isomers were gradient optimized using ab initio methods at the different levels. High-level methods give very good structural parameters in comparison to experiment. The single energy of stable structure and the frontier orbital energy gap were calculated using MP4SDTQ/6-311++G(2df,2pd) method, and it is found that the single energy of stable structure of cis isomer is lower than that of trans isomer. This is consistent with the experimental result. Mulliken population analyses were also performed to interpret the internal nature of cis preference of difluoroethylene isomers.
Key words:  Difluoroethylene, Mulliken’s overlap population, Stability, DFT
FundProject:
顺、反二氟乙烯分子结构和稳定性的ab initio研究
樊晓伟*,耿振铎
摘要:
采用ab initio从头计算方法在不同基组水平上对二氟乙烯异构体几何构型、谐振频率作了理论计算,计算结果与实验结果符合得很好,并且在优化几何构型的基础上,用MP4SDTQ方法对稳定构型单点能和前沿轨道能隙作了理论计算,结果发现计算所得的两种构型分子电子总能量的相对次序为顺式<反式,与实验测得的相对稳定性次序一致,并通过Mulliken布居数分析考察了该构型分子顺式效应的内在原因.
关键词:  二氟乙烯  Mulliken布居  稳定性  DFT
DOI:10.1088/1674-0068/18/5/771-775
分类号: