<p><strong><span style="text-decoration: underline;">Title</span> : </strong></p>
<h3>Vibrational Anharmonicity and IR Spectra of <span style="font-size: 12.16px;">Hydrogen Bonded Clusters</span></h3>
<p><strong><span style="font-size: 12.16px;"><span style="text-decoration: underline;">Abstract</span> :</span></strong></p>
<p>Structure of hydrate proton is typically classified into Eigen (H<sub>3</sub>O<sup>+</sup>) and Zundel (H<sub>5</sub>O<sub>2</sub><sup>+</sup>) forms. While this is a textbook knowledge, it remains very challenging to keep track of their vibrational signatures owing to the strong vibrational coupling. We have developed several computational scheme to reveal the vibrational couplings (from strong to weak) with the hope to link vibrational spectra and the structure of these clusters. Gas-phase ionic spectra collected over the last two decades have provided plenty of experimental vibrational spectra that allow us to examine the vibrational motion of proton in H-bonded cations. In this talk, we will present our recent systematic theoretical studies both different types of Zundel<sup>1,2</sup> and H<sub>3</sub>O<sup>+</sup> under different solvation environments<sup>3,4</sup>. Our theoretical studies engage <em>ab initio</em> treatment on a selected set of quantum degrees of freedom and treat their vibrational anharmonicity/coupling explicitly. If time permits, we will also access the performance of a few approximate treatments on vibrational coupling/anharmonicity to treat larger hydrogen-bonded molecular clusters<sup>5</sup>. </p>
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<p>References </p>
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<p>1.J.A. Tan and J.-L. Kuo. J. Phys. Chem. A., 119, 11320 (2015)</p>
<p>2.J.A. Tan and J.-L. Kuo. Phys. Chem. Chem. Phys., 18, 14531 (2016)</p>
<p>3.J-W Li, M. Morita, T. Takahashi, and J-L Kuo, J. Phys. Chem. A, 119, 10887 (2015)</p>
<p>4.J. Tan, J-W Li, C-c Chiu, H. Huynh, H-Y Liao, and J-L Kuo, Phys. Chem. Chem. Phys., 18, 30721 (2016)</p>
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<p>5.K-L Ho, L-Y Lee, M. Katada, A. Fujii, and J-L Kuo, Phys. Chem. Chem. Phys., 18, 30498 (2016)</p>
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