Both Zundel and Eigen isomers contribute to the IR spectrum of the gas-phase H9O4+ cluster

The Journal of Physical Chemistry. B
Waldemar Kulig, Noam Agmon

Abstract

The "Eigen cation", H3O+(H2O)3, is the most prevalent protonated water structure in the liquid phase and the most stable gas-phase isomer of the H+(H2O)4 cluster. Nevertheless, its 50 K argon predissociation vibrational spectrum contains unexplainable low frequency peak(s). We have simulated the IR spectra of 10 gas-phase H+(H2O)4 isomers, that include zero to three argon ligands, using dipole autocorrelation functions from ab initio molecular dynamics with the CP2K software. We have also tested the effect of elevated temperature and dispersion correction. The Eigen isomers describe well the high frequency portion of the spectrum but do not agree with experiment below 2000 cm(-1). Most notably, they completely lack the “proton transfer bands” observed at 1050 and 1750 cm(-1), which characterize Zundel-type (H5O2+) isomers. In contrast, linear isomers with a Zundel core, although not the lowest in energy, show very good agreement with experiment, particularly at low frequencies. Peak assignments made with partial velocity autocorrelation functions verify that the 1750 cm(-1) band does not originate with the Eigen isomer but is rather due to coupled proton transfer/water bend in the Zundel isomer.

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Citations

Mar 11, 2015·Chemistry : a European Journal·Manuel StapfMonika Mazik
Feb 26, 2016·Journal of Chemical Theory and Computation·Jean Jules Fifen, Noam Agmon
Aug 13, 2015·The Journal of Physical Chemistry Letters·Nadja HeineKnut R Asmis
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Oct 27, 2016·The Journal of Chemical Physics·Rajib BiswasAndrei Tokmakoff
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Feb 6, 2017·The Journal of Chemical Physics·Alhadji MalloumNejm-Eddine Jaidane
Mar 30, 2017·The Journal of Physical Chemistry. a·Huan Wang, Noam Agmon
Dec 10, 2016·Science·Conrad T WolkeMark A Johnson
Apr 9, 2017·Scientific Reports·Daniel HollasBernd Winter
Oct 11, 2016·Physical Chemistry Chemical Physics : PCCP·Alhadji MalloumNejm-Eddine Jaidane
Sep 17, 2020·Physical Chemistry Chemical Physics : PCCP·Oleksandr O Sofronov, Huib J Bakker
Jun 2, 2017·Proceedings of the National Academy of Sciences of the United States of America·Stephanie M CraigMark A Johnson
Dec 24, 2017·The Journal of Chemical Physics·Nagaprasad Reddy Samala, Noam Agmon
Apr 24, 2017·The Journal of Chemical Physics·Rajib BiswasAndrei Tokmakoff
Sep 26, 2019·The Journal of Physical Chemistry. B·Nagaprasad Reddy Samala, Noam Agmon
Jan 3, 2018·The Journal of Physical Chemistry. a·Thien KhuuMary Jane Shultz
Nov 13, 2020·The Journal of Physical Chemistry Letters·Qian-Rui HuangJer-Lai Kuo

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