3_红外-喇曼光谱的.pptVIP

喇曼位移的计算光谱分析 The Raman-shift can approximately be described by the following formula: ???????????????????????????????????????????????????????? k = measure for the strength of the bound ? = reduced mass. This simple formula illustrates the effect of the mass of the atoms of a particular covalent bound and the strength of that bound on the Raman-shift. For example: substitution of an atom by its radio-active analogue will not change the strength of that bound, however the reduced mass will differ significantly. As a result the Raman frequency will shift towards lower wavenumbers. Another example illustrates the influence of the strength of the bound. Compare the Raman-shift of n C-C ( 800 cm-1 - 1200 cm-1) with C=C (1620 cm-1 - 1670 cm-1). The wavenumbers are indicative and dependent of the molecular composition. Evaluation only. Created with Aspose.Slides for .NET 3.5 Client Profile 5.2.0.0. Copyright 2004-2011 Aspose Pty Ltd. 喇曼强度的计算光谱分析 The intensity of a Raman-band is theoretically described by Placzek. ?The intensity is given by the following expression : ?It is clear that the theoretical intensity is dependent of the following factors: ?0 : the excitation wavelength of the laser used. Longer wavelengths results in lower intensities, shorter wavelengths results in higher intensities. N : the amount of Raman active molecules illuminated by the laser beam. Since the volume illuminated by a given instrument is constant, this implicates that the intensity is linearly dependent of the concentration. However absorption and self-absorption can violate this linearity. I0: the excitation power used. T: the intensity is also dependent of the temperature. This can easily be understood relying on the Boltzmann expression. a: the polarisability of the molecule. The more significant the influence of a molecular vibration on the polarisability of a molecule , the more intense the Raman band will be. Evaluation only. Created with Aspose.Slides for .NET 3.5 Client Pr