Structure of hydrate proton is typically classified into Eigen (H3O+) and Zundel (H5O2+) forms. While this is a textbook knowledge, it remains very challenging to keep track of their vibrational signatures. 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 on a range of Zundel form of H-bonded cation ranging from H+(MeOH)2, , H+(EtOH)2 to H+(Me2O)2. Our theoretical studies engage ab initio treatment on a selected set of quantum degrees of freedom and treat their vibrational anharmonicity/coupling explicitly. We will also access the performance of a few approximate treatments on vibrational coupling/anharmonicity using these molecular systems.

Vibrational motion of Zundel form of proton

251st National Meeting (2016)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.