Theoretical model of infrared spectra of hydrogen bonds in molecular crystals of 2-thiopheneacetic acid: Fermi resonance and Davdov coupling effects.

Authors

  • Noureddine Issaoui Quantum Physics Laboratory, Faculty of Sciences, University of Monastir,
  • Hafedh Abdelmoulahi Laboratory for Physical Chemistry of Materials, Faculty of Sciences,
  • Henryk T. Flakus Institute of Chemistry, University of Silesia, 9 Szkolna Street, 40-006 Katowice,
  • Houcine Ghalla Quantum Physics Laboratory, Faculty of Sciences, University of Monastir,
  • Brahim Oujia Quantum Physics Laboratory, Faculty of Sciences, University of Monastir, Tunisia King Abdul-Aziz University, Faculty of Science, Saudi Arabia

DOI:

https://doi.org/10.20450/mjcce.2016.1081

Keywords:

Theoretical Physics, Spectroscopy, Quantum Physics

Abstract

A quantum theoretical approach, within the adiabatic approximation and taking into account a strong non-adiabatic correction via the resonant exchange between the fast mode excited states of the two moieties of the dimer. The intrinsic anharmonicity of the low-frequency mode through a Morse potential, direct and indirect damping, and a selection rule breaking mechanism for forbidden transitions, is applied to reproduce the υX-H IR line shape of cyclic dimers of moderately H-bonded species in the crystalline phase. The results are used to gain an insight into the experimental spectral line shapes obtained by the transmission method. This approach fits satisfactorily the experimental line shape of 2-thiopheneacetic acid and predicts their evolution with isotopic substitution. Numerical calculations show that mixing of all these effects allows one to reproduce the main features of the experimental IR line shapes. 

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Published

2016-12-27

How to Cite

Issaoui, N., Abdelmoulahi, H., T. Flakus, H., Ghalla, H., & Oujia, B. (2016). Theoretical model of infrared spectra of hydrogen bonds in molecular crystals of 2-thiopheneacetic acid: Fermi resonance and Davdov coupling effects. Macedonian Journal of Chemistry and Chemical Engineering, 35(2), 157–168. https://doi.org/10.20450/mjcce.2016.1081

Issue

Vol. 35 No. 2 (2016)

Section

Spectroscopy

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