Fermi resonance of two vibrations with inhomogeneously broadened spectral bands. Analytical formulas and their application to H-bonded complexes of amines
| Autor: | Yu. Ya. Efimov, Yu. I. Naberukhin |
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| Rok vydání: | 2014 |
| Předmět: | |
| Zdroj: | Molecular Physics. 113:782-789 |
| ISSN: | 1362-3028 0026-8976 |
| Popis: | A general case of interaction between two oscillators of statistically distributed frequencies has been studied. The interaction between fundamental and overtone vibrations (Fermi resonance) can be a special case. The feasible, non-zero original intensity of an overtone is also considered. Frequency distributions can be any (e.g., Gaussian, Lorentzian, and a Dirac delta function). The analytical expressions are derived for band shapes in the infra-red spectra. However, the formalism developed is also applicable to calculations of the isotropic and anisotropic components of Raman spectra. The formulas have allowed us to describe the infrared spectra of several 1:1 complexes of amines with the bases available from the literature, where Fermi-doublet bands are broadened due to hydrogen bonding. It is shown that the traditional description of Fermi resonance considering only the peak frequencies and intensities of the decomposed experimental spectral contours (ignoring their form), provides incorrect results. |
| Databáze: | OpenAIRE |
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