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分子光谱学 第六章 振动光谱学
Chapter 6 Vibrational spectroscopy 6.1 Diatomic molecules 6.1.1 Infrared spectra 6.1.2 Raman spectra 6.1.3 Anharmonicity Worked example 6.1 6.1.4 vibration-rotation spectroscopy Infrared spectra Infrared spectra Infrared spectra Infrared spectra Exercises 6.1 hints Raman spectra Raman spectra Raman spectra 6.2 Polyatomic molecules 6.2 Polyatomic molecules 6.2.1 Group vibrations and skeletal vibrations 6.2.1 Group vibrations and skeletal vibrations 6.2.1 Group vibrations and skeletal vibrations 6.2.1 Group vibrations and skeletal vibrations 6.2.2 Normal modes of vibration 6.2.2 Normal modes of vibration 6.2.2 Normal modes of vibration 6.2.2 Normal modes of vibration 6.2.2 Normal modes of vibration 6.2.2 Normal modes of vibration 6.2.2 Normal modes of vibration 6.2.2 Normal modes of vibration 6.2.2 Normal modes of vibration Streamline procedure for the normal modes of vibration: 1 Determine the number of unmoved atoms during each symmetry operation; 2 Gtotal=Gxyz ×the number of unmoved atoms; 3 Gvib=Gtotal-Gtrans- Grot. 6.2.2 Normal modes of vibration 6.2.3 vibrational selection rules 6.2.3 vibrational selection rules 6.2.3 vibrational selection rules 6.2.3 vibrational selection rules 6.2.4 vibration-Rotation spectroscopy 6.2.4 vibration-Rotation spectroscopy 6.2.4 vibration-Rotation spectroscopy 6.2.4 vibration-Rotation spectroscopy 6.2.4 vibration-Rotation spectroscopy Skeletal vibrations: Many normal modes involve strong coupling between stretching or bending motions of atoms in a straight chain, a branch train or a ring. Such vibrations are called skeletal vibrations and tend to be specific to a particular molecule. The frequency is mostly less than 1300cm-1, and is called fingerprint frequency. Some normal vibrations of benzene 1、Classical mechanical description xi,yi,zi: Cartesian Coordinates (xi-xie),(yi-yie),(zi-zie): Cartesian displacement Coordinates (mi)1/2(xi-xie): Mass-weighted Cartesian displacement Coordinates Lagrangian: Lagrange’s equa
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