The energetics, structure, and vibrational spectra of a wide variety of H+(H2O)8 structures are
calculated using density functional theory and second-order Møller–Plesset ab initio methods. In these isomers of H+(H2O)8 the local environment of the excess proton sometimes resembles a symmetric H5O2+ structure and sometimes H3O+, but many structures are intermediate between these two limits.
Revised: January 23, 2012 |
Published: October 1, 2000
Citation
Ciobanu C.V., L. Ojamae, I. Shavitt, and S.J. Singer. 2000.Structure and Vibrational Spectra of H+(H2O)8: Is the Excess Proton in a Symmetrical Hydrogen Bond?.Journal of Chemical Physics 113, no. 13:5321-5330.