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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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【Citations】
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5 CAI Jia,LIU Chun-hua,YU Xiao-yan(School of Gemmology,China University of Geosciences, Beijing 100083,China);Gemmological Characteristics and Development Prospect of Coral Fossils from Turpan,Xinjiang[J];Journal of Gems & Gemmology;2008-02
6 CHEN Ya-dong,ZHANG Hui-bo,SUN Xiang-dong(Ningbo Vocational and Technical College,Ningbo 315800,China);Synthesis and Performance Characterization of Aqueous Polyurethane Adhesive for Laminated Film[J];Packaging Engineering;2008-06
7 TANG Hong-ke,ZHANG Dan-nian(College of Chemistry & Chemical Engineering,Shaanxi University of Science & Technology,Xi'an 710021,China);Preparation and characterization of microemulsion with high solid content of copolymerized acrylate/styrene[J];China Surfactant Detergent & Cosmetics;2007-05
8 SHI Shun-cun, FANG Ru-tiao, JIANG Hua-peng, TANG Sheng-li (School of Chemistry and Chemical Engineering, Hunan University of Science and Technology, Xiangtan 411201, China);Corrosion Inhibition Performance of Naphthenk Imidazoline Phosphor Amide[J];Materials Protection;2008-03
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【Secondary Citations】
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1 TAN Ke1+*, TENG Yun-Lei2, KAN Yu-He2, YANG Shuang-Yang2, SHI Li-Li2 (1. College of Environmental Ecology and Engineering, Changchun University, Changchun 130012, China; 2. Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Changchun 130024, China);TD-DFT Theortical Studies on Electronic Structures and Spectrum Properties for BPh_2(mqp)[J];Chemical Research In Chinese Universities;2005-01
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3 (Department of Technical Physics, Peking University, Beijing 100871)Zhang Yuanhang, Tang Xiaoyan, Shao Kesheng(Center of Environmental Sciences, State Key Laboratory of Environmental Simulation and Pollution Control, Peking University, Beijing 100871);THE STUDY OF PHOTOCHEMICAL REACTIONS OF CFC SUBSTITUTES WITH OH RADICALS[J];ACTA SCIENTIAE CIRCUMSTANTIAE;1997-04
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6 MI Qi - Ding ZHOU Qi - Feng(Department of Polymer Science and Engineering, College of Chemistry and Molecular Engineering, Peking University, Beijing, 100871);Effects of Laterally Substituents on the Nematic Mesomorphism of 1,4 - Bis[ (p - methoxyphenoxy)carbonyl]benzene[J];Acta Chimica Sinica;2000-04
7 XIAO, Ji-Jun ZHANG, Ji YANG, Dong XIAO, He-Ming (Institute of Chemical Engineering, Nanjing University of Science and Technology, Nanjing 210094);DFT Comparative Studies on the Structures and Properties of Heterocyclic Nitramines[J];Acta Chimica Sinica;2002-12
8 WANG, Hui-Xian ,a PENG, Qing-Jing b LUO, Min-Dao c ZENG, Yue d ( a Department of Chemistry, Hunan Agriculture University, Changsha 41012 8) ( b Department of Chemistry, Jishou University, Jishou 416000) ( c College of Chemistry and Molecular Sciences, Wuhan University, Wuhan 43 0072) ( d College of Chemistry, Hunan Normal University, Changsha 410081);Study on the Isomerization Mechanism of ONOOH by DFT[J];Acta Chimica Sinica;2003-10
9 YAN, Xiao-Ci ,a LUO, Ming-Daoa ZENG, Huia ZHANG, Gao-Yong a,b ( a College of Chemistry and Molecular Sciences, Wuhan University, Wuhan 430072) ( b China Research Institute of Daily Chemical Industry, Taiyuan 030001);Study on Characters of Electronic Structures for Anionic Surfactants with Different Hydrophobic Bases in Gas and Solvent Using Onsager Model and ab initio Method[J];Acta Chimica Sinica;2004-19
10 XU, Xiao-Juana ,b XIAO, He-Ming *,a JU, Xue-Haia GONG, Xue-Donga (a Department of Chemistry, Nanjing University of Science and Technology, Nanjing 210094) (b Department of Chemistry, Yancheng Normal School, Yancheng 224002);Theoretical Study on the Structure and Properties of 1,3,5,7-Tetranitroadamantane[J];Acta Chimica Sinica;2005-01
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