Structure and Energetics of the Hydronium Hydration Shells
| Citations: | 7 - 0 self |
BibTeX
@MISC{Markovitch_structureand,
author = {Omer Markovitch and Noam Agmon},
title = {Structure and Energetics of the Hydronium Hydration Shells},
year = {}
}
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Abstract
Proton solvation and proton mobility are both subjects of great interest in chemistry and biology. Here we have studied the hydration shells of H3O + at temperatures ranging from 260 to 340 K using the multistate empirical valence-bond methodology (MS-EVB2). We have calculated the radial distribution functions for the protonium and its solvation shells. Furthermore, we have determined the Gibbs energy and the enthalpy for hydrogen bonds donated or accepted by the first two solvation shells, in comparison to bulk water. We find systematic bond-energy differences that appear to agree with a recent IR study on proton hydration. Implications of our results to various proton mobility mechanisms are discussed.
Keyphrases
hydronium hydration shell solvation shell proton solvation gibbs energy systematic bond-energy difference great interest various proton mobility mechanism radial distribution function proton mobility multistate empirical valence-bond methodology recent ir study hydrogen bond proton hydration hydration shell
