Protons and hydroxide ions in aqueous systems

N Agmon, HJ Bakker, RK Campen… - Chemical …, 2016 - ACS Publications
Understanding the structure and dynamics of water's constituent ions, proton and hydroxide,
has been a subject of numerous experimental and theoretical studies over the last century …

Permutationally invariant potential energy surfaces

C Qu, Q Yu, JM Bowman - Annual review of physical chemistry, 2018 - annualreviews.org
Over the past decade, about 50 potential energy surfaces (PESs) for polyatomics with 4–11
atoms and for clusters have been calculated using the permutationally invariant polynomial …

Ultrafast 2D IR spectroscopy of the excess proton in liquid water

M Thämer, L De Marco, K Ramasesha, A Mandal… - Science, 2015 - science.org
Despite decades of study, the structures adopted to accommodate an excess proton in water
and the mechanism by which they interconvert remain elusive. We used ultrafast two …

Towards complete assignment of the infrared spectrum of the protonated water cluster H+(H2O)21

J Liu, J Yang, XC Zeng, SS Xantheas, K Yagi… - Nature …, 2021 - nature.com
The spectroscopic features of protonated water species in dilute acid solutions have been
long sought after for understanding the microscopic behavior of the proton in water with gas …

pH‐dependent proton conducting behavior in a metal–organic framework material

WJ Phang, WR Lee, K Yoo, DW Ryu… - Angewandte …, 2014 - Wiley Online Library
A porous metal–organic framework (MOF),[Ni2 (dobdc)(H2O) 2]⋅ 6 H2O (Ni2 (dobdc) or Ni‐
MOF‐74; dobdc4−= 2, 5‐dioxido‐1, 4‐benzenedicarboxylate) with hexagonal channels was …

Broadband 2D IR spectroscopy reveals dominant asymmetric H5O2+ proton hydration structures in acid solutions

JA Fournier, WB Carpenter, NHC Lewis… - Nature chemistry, 2018 - nature.com
Given the critical role of the aqueous excess proton in redox chemistry, determining its
structure and the mechanism of its transport in water are intense areas of experimental and …

From local covalent bonding to extended electric field interactions in proton hydration

M Ekimova, C Kleine, J Ludwig… - Angewandte Chemie …, 2022 - Wiley Online Library
Seemingly simple yet surprisingly difficult to probe, excess protons in water constitute
complex quantum objects with strong interactions with the extended and dynamically …

Influence of hydronium ions in zeolites on sorption

S Eckstein, PH Hintermeier, R Zhao… - Angewandte Chemie …, 2019 - Wiley Online Library
In the presence of sufficient concentrations of water, stable, hydrated hydronium ions are
formed in the pores and at the surface of solid acids such as zeolites. For a medium‐pore …

Decomposition of the experimental Raman and infrared spectra of acidic water into proton, special pair, and counterion contributions

CA Daly Jr, LM Streacker, Y Sun… - The journal of …, 2017 - ACS Publications
Textbooks describe excess protons in liquid water as hydronium (H3O+) ions, although their
true structure remains lively debated. To address this question, we have combined Raman …

The coupling of the hydrated proton to its first solvation shell

M Schröder, F Gatti, D Lauvergnat, HD Meyer… - Nature …, 2022 - nature.com
Abstract The Zundel (H 5 O 2+) and Eigen (H 9 O 4+) cations play an important role as
intermediate structures for proton transfer processes in liquid water. In the gas phase they …