Vibrational dynamics of the hydrogen bond in H(2)S-HF: Fourier-transform-infrared spectra and ab initio theory

Physical Chemistry Chemical Physics : PCCP
P AsselinM Lewerenz

Abstract

The rotationally resolved infrared spectrum of the hydrogen bonded complex H(2)S-HF and of its isotopomer D(2)S-DF in the HF/DF stretching range have been observed in a supersonic jet Fourier-transform infrared (FTIR) experiment and indicate a predissociation lifetime of 130 ps for H(2)S-HF. Complementary spectra taken at a temperature of 190 K in a cell without resolved rotational structure indicate the presence of strong anharmonic couplings between low frequency intermolecular modes and the HF donor stretch mode previously observed in other complexes with heavier acceptor molecules without rotational fine structure. The anharmonic analysis of the hot band progressions and of the rotational data confirm the coupling mechanism. The coupling constants and the absolute frequency of the hydrogen bonded stretch mode are in excellent agreement with theoretical predictions based on adiabatic variational calculations on potential surfaces computed at MP2 and CCSD(T) level. Complementary calculations with a perturbational approach further confirm the coupling model.

References

Sep 6, 2001·Proceedings of the National Academy of Sciences of the United States of America·F N Keutsch, R J Saykally
Jul 23, 2004·The Journal of Chemical Physics·G W M VissersA van der Avoird
Jan 11, 2005·The Journal of Chemical Physics·Vincenzo Barone
Jun 7, 2005·Physical Chemistry Chemical Physics : PCCP·V P BulychevK G Tokhadze

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Citations

Jun 16, 2006·The Journal of Chemical Physics·Susan Chung, Michael Hippler
Jun 1, 2007·Physical Chemistry Chemical Physics : PCCP·Pierre AsselinMarius Lewerenz
Jun 1, 2011·Journal of Molecular Modeling·Xingrong Wang, Haoping Zheng
Jun 5, 2013·Physical Chemistry Chemical Physics : PCCP·M A Suhm, F Kollipost
Oct 24, 2013·The Journal of Physical Chemistry. a·Manuel GoubetBruno Madebène

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