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Vibrational Coupling in Solvated H3O+: Interplay between Fermi Resonance and Combination Band

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    Physical Insights into Materials and Molecular Properties

    Vibrational Coupling in Solvated H3O+: Interplay between Fermi Resonance and Combination Band
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    The Journal of Physical Chemistry Letters

    Cite this: J. Phys. Chem. Lett. 2020, 11, 23, 10067–10072
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    https://doi.org/10.1021/acs.jpclett.0c03059
    Published November 12, 2020
    Copyright © 2020 American Chemical Society
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    Abstract

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    Complex vibrational features of solvated hydronium ion, H3O+, in 3 μm enable us to look into the vibrational coupling among O–H stretching modes and other degrees of freedom. Two anharmonic coupling schemes have often been engaged to explain observed spectra: coupling with the OH bending overtone, known as Fermi resonance (FR), has been proposed to account for the splitting of the OH stretch band at ∼3300 cm–1 in H3O+···Ar3, but an additional peak in H3O+···(N2)3 at the similar frequency region has been assigned to a combination band (CB) with the low-frequency intermolecular stretches. While even stronger vibrational coupling is expected in H3O+···(H2O)3, such pronounced peaks are absent. In the present study, vibrational spectra of H3O+···Kr3 and H3O+···(CO)3 are measured to complement the existing spectra. Using ab initio anharmonic algorithms, we are able to assign the observed complex spectral features, to resolve seemingly contradictory notions in the interpretations, and to reveal simple pictures of the interplay between FR and CB.

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    Supporting Information

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    The Supporting Information is available free of charge at https://pubs.acs.org/doi/10.1021/acs.jpclett.0c03059.

    • Experimental methods and computational details; the procedure to extract 5 × 5 and 3 × 3 matrices from 18 × 18 FBR Hamiltonian; A1 part in the spectra; Cartesian coordinates and harmonic analysis of H3O+···X3 optimized by MP2/aug-cc-pVDZ; the 18 × 18 and 3 × 3 FBR Hamiltonian for all H3O+···X3; simulated IR spectra using DVR(1Mx1M), 18 × 18, 5 × 5, and 3 × 3 Hamiltonian (PDF)

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    Cited By

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    This article is cited by 8 publications.

    1. Jing-Min Liu, Tomoki Nishigori, Toshihiko Maeyama, Qian-Rui Huang, Marusu Katada, Jer-Lai Kuo, Asuka Fujii. Infrared Spectroscopy and Anharmonic Vibrational Analysis of (H2O–Krn)+ (n = 1–3): Hemibond Formation of the Water Radical Cation. The Journal of Physical Chemistry Letters 2021, 12 (33) , 7997-8002. https://doi.org/10.1021/acs.jpclett.1c02164
    2. Jer-Lai Kuo. Disentangling the Complex Vibrational Spectra of Hydrogen-Bonded Clusters of 2-Pyridone with Ab Initio Structural Search and Anharmonic Analysis. The Journal of Physical Chemistry A 2021, 125 (20) , 4306-4312. https://doi.org/10.1021/acs.jpca.1c00587
    3. Chih-Kai Lin, Qian-Rui Huang, Ying-Cheng Li, Ha-Quyen Nguyen, Jer-Lai Kuo, Asuka Fujii. Anharmonic Coupling Revealed by the Vibrational Spectra of Solvated Protonated Methanol: Fermi Resonance, Combination Bands, and Isotope Effect. The Journal of Physical Chemistry A 2021, 125 (9) , 1910-1918. https://doi.org/10.1021/acs.jpca.1c00068
    4. Andreas Erbe, Simantini Nayak. Understanding water on surfaces, electrodes, and in bulk by vibrational spectroscopies. 2024, 150-170. https://doi.org/10.1016/B978-0-323-85669-0.00035-0
    5. Qian-Rui Huang, Kazuyoshi Yano, Yaodi Yang, Asuka Fujii, Jer-Lai Kuo. Near-infrared spectroscopy of H 3 O + ⋯X n (X = Ar, N 2 , and CO, n = 1–3). Physical Chemistry Chemical Physics 2024, 14 https://doi.org/10.1039/D4CP00458B
    6. Oluwaseun Omodemi, Ramsay Revennaugh, Janiyah Riley, Alexey L. Kaledin, Martina Kaledin. A Fermi resonance and a parallel-proton-transfer overtone in the Raman spectrum of linear centrosymmetric N4H+: A polarizability-driven first principles molecular dynamics study. The Journal of Chemical Physics 2022, 157 (15) https://doi.org/10.1063/5.0119251
    7. Qian‐Rui Huang, Yoshiyuki Matsuda, Riku Eguchi, Asuka Fujii, Jer‐Lai Kuo. Understanding Fermi resonances behind the complex vibrational spectra of the methyl groups in simple alcohol, thiol, and their ethers. Journal of the Chinese Chemical Society 2022, 69 (1) , 42-50. https://doi.org/10.1002/jccs.202100281
    8. Chih-Kai Lin, Qian-Rui Huang, Michitoshi Hayashi, Jer-Lai Kuo. An ab initio anharmonic approach to IR, Raman and SFG spectra of the solvated methylammonium ion. Physical Chemistry Chemical Physics 2021, 23 (45) , 25736-25747. https://doi.org/10.1039/D1CP04451F
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    The Journal of Physical Chemistry Letters

    Cite this: J. Phys. Chem. Lett. 2020, 11, 23, 10067–10072
    Click to copy citationCitation copied!
    https://doi.org/10.1021/acs.jpclett.0c03059
    Published November 12, 2020
    Copyright © 2020 American Chemical Society
    Request reuse permissions

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