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Coupling Among CH Stretching, Bending and Rocking Vibrational Modes in CH2Cl2
Qing-hua Liu,Xiao-ning Li,Lu-yuan Hao* ,Chuang Tan,Yin-gui Zhou,Ping Chen,Huai Zhu
Author NameAffiliation
Qing-hua Liu Department of Chemical Physics,University of Science and Technology of China,Hefei 230026 
Xiao-ning Li Department of Chemical Physics,University of Science and Technology of China,Hefei 230026 
Lu-yuan Hao* Department of Chemical Physics,University of Science and Technology of China,Hefei 230026 
Chuang Tan Department of Chemical Physics,University of Science and Technology of China,Hefei 230026 
Yin-gui Zhou National Synchrotron Radiation Laboratory,University of Science and Technology of China,Hefei 230026 
Ping Chen Department of Chemical Physics,University of Science and Technology of China,Hefei 230026 
Huai Zhu Department of Basic Education for Information,Anhui College of Traditional Chinese Medicine,Hefei 230038,China 
Abstract:
Infrared absorption spectra of gaseous CH2Cl2 in the regions of 1200-12000 cm-1 were measured using a Bruker IFS 120HR Fourier transform spectrometer in conjunction with a multipass cell. 47 vibrational levels of overtone and combinational spectral lines of the CH stretching (v1, v6), bending (v2), and rocking(v8) modes were analyzed and assigned. Utilizing the normal mode model and considering the coupling among CH stretching, bending and rocking vibrations, values of the harmonic frequency ωi, the anharmonic constant xij, and the coefficients of Fermi and the Darling-Dennison resonances of v1, v6, v2 and v8 modes were also determined from experimental spectral data with nonlinear least-square fitting. These spectral constants reproduced the experimental levels very well. These results showed that Fermi resonance between CH stretching and rocking vibrations (ki88=-254.63 cm-1) is stronger than that between CH stretching and bending vibrations (k122 = 54.87 cm-1); and that Darling-Dennison resonances between CH stretching and bending vibrations (k1166=-215.28 cm-1) is also much stronger than that between CH bending and rocking vibrations (k2288=-5.72 cm-1).
Key words:  Normal model, Darling-Dennison resonance, Fermi resonance
FundProject:
CH2Cl2分子中CH的摇摆振动与伸缩和弯曲振动的耦合
刘庆华,李小宁,郝绿原* ,谭创,周银贵,陈平,朱淮
摘要:
用傅立叶变换光谱仪和光学长程装置,记录了CH2C12分子振动量子数v=1~4的红外吸收光谱(1200~12000 cm-1),归属出CH的伸缩(v1,v6)振动和弯曲(v2)振动和CH2基团相对于CCl2基团的摇摆振动(v8)的泛频和合频能级共47个.考虑了摇摆振动与伸缩和弯曲振动的耦合,使用简正模模型对v1,v2,v6和v8这四种振动模式的泛频和合频能级进行了拟合,得到了非谐性常数和费米(Fermi)共振和达宁-丹尼生(Darling-Dennison)共振系数.结果表明,摇摆振动与伸缩振动之间的Fermi共振(k188=-254.63 cm-1)大于弯曲振动与伸缩振动之间的Fermi共振(k122=-54.87 cm-1);伸缩振动之间的DarlingDennison共振(k1166=-215.28 cm-1)大于弯曲振动与摇摆振动之间的Darling-Dennison共振(k2288=-5.72 cm-1).用拟合得到的光谱参数计算出CH2C12分子的振动能级,与实验数据很好地符合.
关键词:  简正模  Darling-Dennison共振  Fermi共振
DOI:10.1360/cjcp2006.19(1).15.5
分类号: