Decoding the 2D IR spectrum of the aqueous proton with high-level VSCF/VCI calculations

Carpenter, William B.; Yu, Qi; Hack, John H.; Dereka, Bogdan; Bowman, Joel M.; Tokmakoff, Andrei

doi:10.1063/5.0020279

Decoding the 2D IR spectrum of the aqueous proton with high-level VSCF/VCI calculations

Journal Article · Wed Sep 23 00:00:00 EDT 2020 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/5.0020279· OSTI ID:1761055

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Univ. of Chicago, IL (United States); University of Chicago
Emory Univ., Atlanta, GA (United States); Yale Univ., New Haven, CT (United States)
Univ. of Chicago, IL (United States)
Emory Univ., Atlanta, GA (United States)

The aqueous proton is a common and long-studied species in chemistry, yet there is currently intense interest devoted to understanding its hydration structure and transport dynamics. Typically described in terms of two limiting structures observed in gas-phase clusters, the Zundel H₅O₂⁺ and Eigen H₉O₄⁺ ions, the aqueous structure is less clear due to the heterogeneity of hydrogen bonding environments and room-temperature structural fluctuations in water. The linear infrared (IR) spectrum, which reports on structural configurations, is challenging to interpret because it appears as a continuum of absorption, and the underlying vibrational modes are strongly anharmonically coupled to each other. Recent two-dimensional IR (2D IR) experiments presented strong evidence for asymmetric Zundel-like motifs in solution, but true structure–spectrum correlations are missing and complicated by the anharmonicity of the system. In this study, we employ high-level vibrational self-consistent field/virtual state configuration interaction calculations to demonstrate that the 2D IR spectrum reports on a broad distribution of geometric configurations of the aqueous proton. We find that the diagonal 2D IR spectrum around 1200 cm^–1 is dominated by the proton stretch vibrations of Zundel-like and intermediate geometries, broadened by the heterogeneity of aqueous configurations. There is a wide distribution of multidimensional potential shapes for the proton stretching vibration with varying degrees of potential asymmetry and confinement. In conclusion, we find specific cross peak patterns due to aqueous Zundel-like species. These studies provide clarity on highly debated spectral assignments and stringent spectroscopic benchmarks for future simulations.

View Accepted Manuscript (DOE)

Research Organization:: Univ. of Chicago, IL (United States)

Sponsoring Organization:: National Science Foundation; USDOE; USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0014305

OSTI ID:: 1761055

Alternate ID(s):: OSTI ID: 1664558

Journal Information:: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 12 Vol. 153; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Decoding the 2D IR spectrum of the aqueous proton with high-level VSCF/VCI calculations

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