IR spectral density of H-bonds. Both intrinsic anharmonicity of the fast mode and the H-bond bridge. Part II: Isotopic effect

Houcine Ghalla; Najeh Rekik; Mohamed Baazaoui; Brahim Oujia; Marek J. Wójcik

doi:10.1016/j.theochem.2008.01.009

Back

Journal article

IR spectral density of H-bonds. Both intrinsic anharmonicity of the fast mode and the H-bond bridge. Part II: Isotopic effect

Houcine Ghalla, Najeh Rekik, Mohamed Baazaoui, Brahim Oujia and Marek J. Wójcik

Journal of molecular structure. Theochem, Vol.855(1), pp.102-110

30/04/2008

DOI: https://doi.org/10.1016/j.theochem.2008.01.009

Abstract

Anharmonicity

Autocorrelation function

Direct relaxation

Hydrogen bond

Infrared spectral density

Isotopic effect

Linear response theory

Morse potential

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.

Metrics

1 Record Views

Details

Title: IR spectral density of H-bonds. Both intrinsic anharmonicity of the fast mode and the H-bond bridge. Part II: Isotopic effect
Creators - without role: Houcine Ghalla - Laboratoire de Physique Quantique, Faculté des Sciences de Monastir, 5000 route de Kairouan, Tunisia
Najeh Rekik - Laboratoire de Physique Quantique, Faculté des Sciences de Monastir, 5000 route de Kairouan, Tunisia
Mohamed Baazaoui - Laboratoire de Physique Quantique, Faculté des Sciences de Monastir, 5000 route de Kairouan, Tunisia
Brahim Oujia - Laboratoire de Physique Quantique, Faculté des Sciences de Monastir, 5000 route de Kairouan, Tunisia
Marek J. Wójcik - Jagiellonian University
Publication Details: Journal of molecular structure. Theochem, Vol.855(1), pp.102-110
Publisher: Elsevier B.V
Identifiers: 9932038308331
Academic Unit: University Ha'il; University of Jeddah
Language: English
Resource Type: Journal article