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Mackeprang K, Hänninen V, Halonen L, et al. The effect of large amplitude motions on the vibrational intensities in hydrogen bonded complexes. J Chem Phys. 2015;142(9):094304doi: 10.1063/1.4913737.
Mackeprang, K., Hänninen, V., Halonen, L., & Kjaergaard, H. G. (2015). The effect of large amplitude motions on the vibrational intensities in hydrogen bonded complexes. The Journal of chemical physics, 142(9), 094304. https://doi.org/10.1063/1.4913737
Mackeprang, Kasper, et al. "The effect of large amplitude motions on the vibrational intensities in hydrogen bonded complexes." The Journal of chemical physics vol. 142,9 (2015): 094304. doi: https://doi.org/10.1063/1.4913737
Mackeprang K, Hänninen V, Halonen L, Kjaergaard HG. The effect of large amplitude motions on the vibrational intensities in hydrogen bonded complexes. J Chem Phys. 2015 Mar 07;142(9):094304. doi: 10.1063/1.4913737. PMID: 25747078.
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J Chem Phys. 2015 Mar 07;142(9):094304. doi: 10.1063/1.4913737.

The effect of large amplitude motions on the vibrational intensities in hydrogen bonded complexes.

The Journal of chemical physics

Kasper Mackeprang, Vesa Hänninen, Lauri Halonen, Henrik G Kjaergaard

Affiliations

  1. Department of Chemistry, University of Copenhagen, Universitetsparken 5, DK-2100 Copenhagen Ø, Denmark.
  2. Laboratory of Physical Chemistry, Department of Chemistry, University of Helsinki, P.O. Box 55, A.I. Virtasen aukio 1, FI-00014 Helsinki, Finland.

PMID: 25747078 DOI: 10.1063/1.4913737

Abstract

We have developed a model to calculate accurately the intensity of the hydrogen bonded XH-stretching vibrational transition in hydrogen bonded complexes. In the Local Mode Perturbation Theory (LMPT) model, the unperturbed system is described by a local mode (LM) model, which is perturbed by the intermolecular modes of the hydrogen bonded system that couple with the intramolecular vibrations of the donor unit through the potential energy surface. We have applied the model to three complexes containing water as the donor unit and different acceptor units, providing a series of increasing complex binding energy: H2O⋯N2, H2O⋯H2O, and H2O⋯NH3. Results obtained by the LMPT model are presented and compared with calculated results obtained by other vibrational models and with previous results from gas-phase and helium-droplet experiments. We find that the LMPT model reduces the oscillator strengths of the fundamental hydrogen bonded OH-stretching transition relative to the simpler LM model.

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