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Article
Structure and thermodynamics of H3O+(H2O)8 clusters: A combined molecular dynamics and quantum mechanics approach
Faculty Journal Articles
Publication Date
1-1-2013
Description
We have studied the structure and stability of (H3O+)(H2O)8 clusters using a combination of molecular dynamics sampling and high-level ab initio calculations. 20 distinct oxygen frameworks are found within 2 kcal/mol of the electronic or standard Gibbs free energy minimum. The impact of quantum zero-point vibrational corrections on the relative stability of these isomers is quite significant. The box-like isomers are favored in terms of electronic energy, but with the inclusion of zero-point vibrational corrections and entropic effects tree-like isomers are favored at higher temperatures. Under conditions from 0 to 298.15 K, the global minimum is predicted to be a tree-like structure with one dangling singly coordinated water molecule. Above 298.15 K, higher entropy tree-like isomers with two or more singly coordinated water molecules are favored. These assignments are generally consistent with experimental IR spectra of (H3O+)(H2O)8 obtained at 150 K.
Disciplines
Journal
Computational and Theoretical Chemistry
Department
Chemistry
Link to Published Version
http://www.sciencedirect.com/science/article/pii/S2210271X13003265
Citation Information
Berhane Temelso, Thorsten Koddermann, Karl K. Kirschner, Katurah L. Klein, et al.. "Structure and thermodynamics of H3O+(H2O)8 clusters: A combined molecular dynamics and quantum mechanics approach" Vol. 1021 (2013) p. 240 - 248 Available at: http://works.bepress.com/berhane_temelso/6/