Isotopomer-selective spectra of a single intact H2O molecule in the Cs+(D2O)5H2O isotopologue: Going beyond pattern recognition to harvest the structural information encoded in vibrational spectra

Wolke, Conrad T.; Fournier, Joseph A.; Miliordos, Evangelos; Kathmann, Shawn M.; Xantheas, Sotiris S.; Johnson, Mark A.

doi:10.1063/1.4941285

Title: Isotopomer-selective spectra of a single intact H₂O molecule in the Cs⁺(D₂O)₅H₂O isotopologue: Going beyond pattern recognition to harvest the structural information encoded in vibrational spectra

Journal Article · Wed Feb 17 00:00:00 EST 2016 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4941285· OSTI ID:1243220

Wolke, Conrad T. ^[1]; Fournier, Joseph A. ^[1]; Miliordos, Evangelos ^[2]; Kathmann, Shawn M. ^[2]; Xantheas, Sotiris S. ^[2];

^[1]

Yale Univ., New Haven, CT (United States)
Pacific Northwest National Lab. (PNNL), Richland, WA (United States)

We report the vibrational signatures of a single H₂O water molecule occupying distinct sites of the hydration network in the Cs⁺(H₂O)₆ cluster. This is accomplished using isotopomer selective IR-IR hole-burning on the Cs⁺(D₂O)₅(H₂O) clusters formed by gas-phase exchange of a single, intact H₂O molecule for D₂O in the Cs⁺(D₂O)₆ ion. The OH stretching pattern of the Cs⁺(H₂O)₆ isotopologue is accurately recovered by superposition of the isotopomer spectra, thus establishing that the H₂O incorporation is random and that the OH stretching manifold is largely due to contributions from decoupled water molecules. This behavior enables a powerful new way to extract structural information from vibrational spectra of size-selected clusters by explicitly identifying the local environments responsible for specific infrared features. The Cs⁺(H₂O)₆ structure was unambiguously assigned to the 4.1.1 isomer (a homodromic water tetramer with two additional flanking water molecules) from the fact that its computed IR spectrum matches the observed overall pattern and recovers the embedded correlations in the two OH stretching bands of the water molecule in the Cs⁺(D₂O)₅(H₂O) isotopomers. The 4.1.1 isomer is the lowest in energy among other candidate networks at advanced (e.g., CCSD(T)) levels of theoretical treatment after corrections for (anharmonic) zero-point energy (ZPE). With the structure in hand, we then explore the mechanical origin of the various band locations using a local electric field formalism. Furthermore, this approach promises to provide a transferrable scheme for the prediction of the OH stretching fundamentals displayed by water networks in close proximity to solute ions.

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Research Organization:: Pacific Northwest National Lab. (PNNL), Richland, WA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences, and Biosciences Division; National Science Foundation (NSF)

Grant/Contract Number:: AC05-76RL01830; AC02-05CH11231

OSTI ID:: 1243220

Alternate ID(s):: OSTI ID: 1238206

Report Number(s):: PNNL-SA-114570; JCPSA6; KC0301050

Journal Information:: Journal of Chemical Physics, Vol. 144, Issue 7; ISSN 0021-9606

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

Country of Publication:: United States

Language:: English

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Cited by: 21 works

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Isomerism
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Title: Isotopomer-selective spectra of a single intact H2O molecule in the Cs+(D2O)5H2O isotopologue: Going beyond pattern recognition to harvest the structural information encoded in vibrational spectra

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Title: Isotopomer-selective spectra of a single intact H₂O molecule in the Cs⁺(D₂O)₅H₂O isotopologue: Going beyond pattern recognition to harvest the structural information encoded in vibrational spectra