IR spectral density of H-bonds : both intrinsic anharmonicity of the fast mode and the H-bond bridge. Part II : isotopic effect
| Autor: | Houcine Ghalla, Najeh Rekik, Brahim Oujia, Mohamed Baazaoui, Marek J. Wójcik |
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| Jazyk: | angličtina |
| Rok vydání: | 2008 |
| Předmět: |
isotopic effect
hydrogen bond Hydrogen bond Chemistry direct relaxation anharmonicity Anharmonicity Frequency ratio Analytical chemistry Spectral density Condensed Matter Physics Biochemistry Molecular physics Fast mode linear response theory infrared spectral density autocorrelation function Physical and Theoretical Chemistry Morse potential Linear response theory |
| Popis: | Anomalous isotopic effects on the position and the shape of the υ s ( X – H → … Y ) stretching vibration bond of hydrogen-bonded systems have been studied theoretically by applying a previous model [N. Rekik, N. Issaoui, H. Ghalla, B. Oujia, M.J. Wojcik, J. Mol. Struct. (Theochem) 821 (2007) 9–29]. The study of this effect is undertaken for weak to medium-strong H-bonded systems. Numerical results show that the relation between the isotopic frequency ratio, 〈 ω 〉 H / 〈 ω 〉 D and ω ° H / 〈 ω 〉 H , derived in this paper is confirmed by published experimental data. |
| Databáze: | OpenAIRE |
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