IR spectral density of H-bonds. Both intrinsic anharmonicity of the fast mode and the H-bond bridge. Part I: Anharmonic coupling parameter and temperature effects

Article ID	Journal	Published Year	Pages	File Type
5417767	Journal of Molecular Structure: THEOCHEM	2007	13 Pages	PDF

Abstract

The numerical results are in fairly good agreement with the experimental behaviour of the first and the second moment of the X-H bands, observed when varying the temperature.

Keywords

Direct relaxation Temperature effects anharmonicity Infrared spectral density Autocorrelation function Linear response theory Morse potential Hydrogen bonds

Related Topics

Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry

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IR spectral density of H-bonds. Both intrinsic anharmonicity of the fast mode and the H-bond bridge. Part I: Anharmonic coupling parameter and temperature effects

Authors

Najeh Rekik, Noureddine Issaoui, Houcine Ghalla, Brahim Oujia, Marek J. Wójcik,