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

The Journal of Chemical Physics
Kasper MackeprangHenrik G Kjaergaard

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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Citations

Mar 13, 2016·Journal of Environmental Sciences (China)·Siyang LiLin Du
Oct 16, 2015·The Journal of Physical Chemistry. a·Jheng-Wei LiJer-Lai Kuo
Sep 9, 2015·The Journal of Physical Chemistry. a·N Suas-DavidM Herman
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Apr 4, 2017·The Journal of Physical Chemistry. a·Kristian H MøllerHenrik G Kjaergaard
Apr 8, 2017·The Journal of Physical Chemistry. a·Allison E Reed HarrisVeronica Vaida
Jul 3, 2015·Physical Chemistry Chemical Physics : PCCP·Ren-Jie LinJer-Lai Kuo
Sep 15, 2015·Physical Chemistry Chemical Physics : PCCP·Yudai OgataMasanori Tachikawa
Aug 16, 2016·Physical Chemistry Chemical Physics : PCCP·Anne S HansenHenrik G Kjaergaard
Aug 11, 2018·Physical Chemistry Chemical Physics : PCCP·Saurabh MishraG Naresh Patwari
Sep 25, 2018·Faraday Discussions·Malgorzata BiczyskoMaria Wierzejewska
Jan 16, 2018·Physical Chemistry Chemical Physics : PCCP·Diana MadsenCarolin König
Mar 10, 2021·The Journal of Chemical Physics·Denis G ArtiukhinOve Christiansen
Jul 18, 2017·The Journal of Physical Chemistry. a·Anne S Hansen, Henrik G Kjaergaard
Aug 18, 2020·The Journal of Physical Chemistry. a·Alexander KjaersgaardHenrik G Kjaergaard
Mar 27, 2018·The Journal of Physical Chemistry. a·Kristian H MøllerHenrik G Kjaergaard
May 19, 2020·Journal of Chemical Theory and Computation·Emil Lund KlintingOve Christiansen
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Sep 7, 2019·The Journal of Physical Chemistry. a·Alexander KjaersgaardHenrik G Kjaergaard
Mar 4, 2020·The Journal of Physical Chemistry. a·Emil Lund KlintingCarolin König
Feb 12, 2020·The Journal of Physical Chemistry. a·Alexander KjaersgaardHenrik G Kjaergaard

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