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《Journal of Southwest University(Natural Science Edition)》 2008-09
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A Study on Fermi Resonance with Density Functional Theory

LI Xin Department of Chemistry and Environmental Science,Chongqing University of Arts and Science,Yongchuan Chongqing 402168,China  
The fundamental vibrational frequencies of Fermi resonance of benzene,benzaldehyde(?),benzoyl chloride and cyclopentanone were calculated at 6-31G basis set level,applying Onsager model with BLYP method of density functional theory,and their respective experimental vibrational frequencies were compared,thus confirming the fundamental vibrational frequnecies of Fermi resonance of the four compounds.The application of the above-mentioned method to the identification of other binding frequencies is discussed in this paper,indicating that Onsager model is suitable for liquid compounds.
【Fund】: 重庆市科委自然科学基金资助项目(CSTC 2006AC0002);; 重庆文理学院科研资助项目(Z2008HH16)
【CateGory Index】: O641.1
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