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Journal of Physical Chemistry A, Vol.102, No.31, 6201-6204, 1998
Water clusters : Fascinating hydrogen-bonding networks, solvation shell structures, and proton motion
Structure, energetics, and dynamics of protonated water clusters (H2O)nH(+) (n = 1,8) are studied with first-principles Born-Oppenheimer molecular dynamics simulations. Two solvation shell structures, centered at Hf and H3O+, respectively, are found to be nearly equivalent energetically. However, the dynamical and thermodynamical characteristics of these two competing structures are very different. Patterns of hydrogen-bonded networks as well as the mechanisms of proton transfer are revealed via systematic investigations.