State-resolved infrared spectrum of the protonated water dimer: revisiting the characteristic proton transfer doublet peak-Reference-Cited by-同舟云学术

State-resolved infrared spectrum of the protonated water dimer: revisiting the characteristic proton transfer doublet peak

Published:2022 Issue:37 Volume:13 Page:11119-11125
ISSN:2041-6520
Container-title:Chemical Science
language:en
Short-container-title:Chem. Sci.

Author:

Larsson Henrik R.¹²^ORCID,Schröder Markus³^ORCID,Beckmann Richard⁴,Brieuc Fabien⁴,Schran Christoph⁴^ORCID,Marx Dominik⁴,Vendrell Oriol³^ORCID

Affiliation:

1. Department of Chemistry and Biochemistry, University of California, Merced, CA 95343, USA

2. Division of Chemistry and Chemical Engineering, California Institute of Technology, Pasadena, CA 91125, USA

3. Theoretische Chemie, Physikalisch-Chemisches Institut, Universität Heidelberg, Im Neuenheimer Feld 229, D – 69120 Heidelberg, Germany

4. Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum, 44780 Bochum, Germany

Abstract

We reveal the intricate dynamics of the proton shuttling motion in the Zundel ion by computing 900 high-accuracy vibrational eigenstates. We show how very subtle energetic changes in the vibrational modes lead to vastly different infrared spectra.

Funder

Studienstiftung des Deutschen Volkes

Alexander von Humboldt-Stiftung

National Science Foundation

Deutsche Forschungsgemeinschaft

Resnick Sustainability Institute for Science, Energy and Sustainability, California Institute of Technology

University of California Merced

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2022/SC/D2SC03189B

Reference38 articles.

1. Gas-Phase Infrared Spectrum of the Protonated Water Dimer

2. Infrared Signature of Structures Associated with the H + (H 2 O) n ( n = 6 to 27) Clusters

3. Spectral Signatures of Hydrated Proton Vibrations in Water Clusters

4. Vibrational spectral signature of the proton defect in the three-dimensional H + (H 2 O) 21 cluster

5. Spectroscopic snapshots of the proton-transfer mechanism in water

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