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研究成果 - 郭哲來 博士

尖端材料與表面科學組
郭哲來 博士
分子/材料模擬實驗室
主持人:郭哲來 博士
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Vibrational Coupling in Solvated H3O+: Interplay between Fermi Resonance and Combination Band
Qian-Rui Huang, Ying-Cheng Li, Tomoki Nishigori, Marusu Katada, Asuka Fujii,* and Jer-Lai Kuo*
The Journal of Physical Chemistry Letters 11, 10067 (2020); https://doi.org/10.1021/acs.jpclett.0c03059.
Vibrational Coupling in Solvated H3O+: Interplay between Fermi Resonance and Combination Band
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 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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