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Title: Molecular modeling and assignment of IR spectra of the hydrated excess proton in isotopically dilute water

Abstract

Infrared (IR) spectroscopy of the water O–H stretch has been widely used to probe both the local hydrogen-bonding structure and dynamics of aqueous systems. Although of significant interest, the IR spectroscopy of excess protons in water remains difficult to assign as a result of extensive and strong intermolecular interactions in hydrated proton complexes. As an alternate approach, we develop a mixed quantum-classical model for the vibrational spectroscopy of the excess proton in isotopically dilute water that draws on frozen proton-water clusters taken from reactive molecular dynamics trajectories of the latest generation multi-state empirical valence bond proton model (MS-EVB 3.2). A semi-empirical single oscillator spectroscopic map for the instantaneous transition frequency and transition dipole moment is constructed using potential energy surfaces for the O–H stretch coordinate of the excess proton using electronic structure calculations. Calculated spectra are compared with experimental spectra of dilute H+ in D2O obtained from double-difference FTIR to demonstrate the validity of the map. The model is also used to decompose IR spectra into contributions from different aqueous proton configurations. We find that the O–H transition frequency continuously decreases as the oxygen-oxygen length for a special pair proton decreases, shifting from Eigen- to Zundel-like configurations. The same shiftmore » is accompanied by a shift of the flanking water stretches of the Zundel complex to higher frequency than the hydronium O–H vibrations.« less

Authors:
 [1]; ORCiD logo [1];  [1];  [1]
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  1. Univ. of Chicago, IL (United States). Dept. of Chemistry, James Franck Inst., and Inst. for Biophysical Dynamics
Publication Date:
Research Org.:
Univ. of Chicago, IL (United States). Dept. Chemistry, James Franck Institute, and Institute for Biophysical Dynamics
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences, and Biosciences Division; National Science Foundation (NSF)
OSTI Identifier:
1465106
Alternate Identifier(s):
OSTI ID: 1329330; OSTI ID: 1582240
Grant/Contract Number:  
SC0005418; ACI-1053575; SC0014305
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 145; Journal Issue: 15; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS

Citation Formats

Biswas, Rajib, Carpenter, William, Voth, Gregory A., and Tokmakoff, Andrei. Molecular modeling and assignment of IR spectra of the hydrated excess proton in isotopically dilute water. United States: N. p., 2016. Web. doi:10.1063/1.4964723.
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Biswas, Rajib, Carpenter, William, Voth, Gregory A., & Tokmakoff, Andrei. Molecular modeling and assignment of IR spectra of the hydrated excess proton in isotopically dilute water. United States. https://doi.org/10.1063/1.4964723
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Biswas, Rajib, Carpenter, William, Voth, Gregory A., and Tokmakoff, Andrei. Wed . "Molecular modeling and assignment of IR spectra of the hydrated excess proton in isotopically dilute water". United States. https://doi.org/10.1063/1.4964723. https://www.osti.gov/servlets/purl/1465106.
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@article{osti_1465106,
title = {Molecular modeling and assignment of IR spectra of the hydrated excess proton in isotopically dilute water},
author = {Biswas, Rajib and Carpenter, William and Voth, Gregory A. and Tokmakoff, Andrei},
abstractNote = {Infrared (IR) spectroscopy of the water O–H stretch has been widely used to probe both the local hydrogen-bonding structure and dynamics of aqueous systems. Although of significant interest, the IR spectroscopy of excess protons in water remains difficult to assign as a result of extensive and strong intermolecular interactions in hydrated proton complexes. As an alternate approach, we develop a mixed quantum-classical model for the vibrational spectroscopy of the excess proton in isotopically dilute water that draws on frozen proton-water clusters taken from reactive molecular dynamics trajectories of the latest generation multi-state empirical valence bond proton model (MS-EVB 3.2). A semi-empirical single oscillator spectroscopic map for the instantaneous transition frequency and transition dipole moment is constructed using potential energy surfaces for the O–H stretch coordinate of the excess proton using electronic structure calculations. Calculated spectra are compared with experimental spectra of dilute H+ in D2O obtained from double-difference FTIR to demonstrate the validity of the map. The model is also used to decompose IR spectra into contributions from different aqueous proton configurations. We find that the O–H transition frequency continuously decreases as the oxygen-oxygen length for a special pair proton decreases, shifting from Eigen- to Zundel-like configurations. The same shift is accompanied by a shift of the flanking water stretches of the Zundel complex to higher frequency than the hydronium O–H vibrations.},
doi = {10.1063/1.4964723},
journal = {Journal of Chemical Physics},
number = 15,
volume = 145,
place = {United States},
year = {Wed Oct 19 00:00:00 EDT 2016},
month = {Wed Oct 19 00:00:00 EDT 2016}
}
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Journal Article:
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https://doi.org/10.1063/1.4964723
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Cited by: 16 works
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Figures / Tables:

FIG. 1 FIG. 1: (a) Illustration of solvated hydronium ion (red circle) showing the proton donor (D) and acceptor (A) molecules of a tagged O–H · · ·O bond. The proton sharing parameter $δ$ is calculated for each tagged proton (purple). The smallest $δ$ value determines the special pair (green ellipse) andmore » is denoted $δ_{1}$, while the others are denoted $δ_{2}$. The first solvation shell water molecules are indicated with cyan circle. (b) The potential energy scan along single oscillator O–H stretch co-ordinate of proton-water cluster of 5.0 Å radius. The solvation coordinate $∆E_{sol}$ (solvation energy) is defined as the difference of energy between $r$OH= 1.4 Å and 1.0 Å. The $ν$ = 0–2 vibrational energy levels determined from discrete variable representation (DVR) are also shown.« less
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