@article{86f2ef8be09c46a7b7b32e23b3db1a38,
title = "Space-Resolved OH Vibrational Spectra of the Hydration Shell around CO2",
abstract = "The CO2 molecule is weakly bound in water. Here we analyze the influence of a dissolved CO2 molecule on the structure and OH vibrational spectra of the surrounding water. From the analysis of ab initio molecular dynamics simulations (BLYP-D3) we present static (structure, coordination, H-bonding, tetrahedrality) and dynamical (OH vibrational spectra) properties of the water molecules as a function of distance from the solute. We find a weakly oscillatory variation (“ABBA”) in the {\textquoteleft}solution minus bulk water{\textquoteright} spectrum. The origin of these features can largely be traced back to solvent–solute hard-core interactions which lead to variations in density and tetrahedrality when moving from the solute{\textquoteright}s vicinity out to the bulk region. The high-frequency peak in the solute-affected spectra is specifically analyzed and found to originate from both water OH groups that fulfill the geometric H-bond criteria, and from those that do not (dangling ones). Effectively, neither is hydrogen-bonded.",
author = "Mitev, {Pavlin D.} and Briels, {W. J.} and Kersti Hermansson",
note = "Funding Information: We would like to acknowledge the support from the Swedish Research Council (Vetenskapsr{\aa}det) and the Swedish National Strategic e-Science program eSSENCE. W.J.B. thanks the Teoroo group for hospitality. The simulations were performed on resources provided by the Swedish National Infrastructure for Computing (SNIC) at UPPMAX and NSC. We thank the authors of ref for supplying the data that we used to compare our results with theirs in Figure 2. Funding Information: We would like to acknowledge the support from the Swedish Research Council (Vetenskapsr?det) and the Swedish National Strategic e-Science program eSSENCE. W.J.B. thanks the Teoroo group for hospitality. The simulations were performed on resources provided by the Swedish National Infrastructure for Computing (SNIC) at UPPMAX and NSC. We thank the authors of ref (8) for supplying the data that we used to compare our results with theirs in Figure 2. Publisher Copyright: {\textcopyright} 2021 The Authors. Published by American Chemical Society",
year = "2021",
month = dec,
day = "20",
doi = "10.1021/acs.jpcb.1c06123",
language = "English",
volume = "125",
pages = "13886--13895",
journal = "The Journal of physical chemistry B",
issn = "1520-6106",
publisher = "American Chemical Society",
number = "51",
}