| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5374734 | Chemical Physics | 2011 | 11 Pages |
Abstract
⺠A theoretical study of protonated water clusters is carried for varying cluster size and temperature. ⺠The structures of H+(H2O)n are found out through quantum chemical calculations for n = 5, 9, 17 and 21. ⺠The finite temperature behavior of the clusters is studied through ab initio dynamical simulations. ⺠The spectral features of OH modes and their dependence on hydrogen bonding states of water are discussed. ⺠The mechanism and kinetics of proton transfer processes in these clusters are also investigated.
Related Topics
Physical Sciences and Engineering
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Physical and Theoretical Chemistry
Authors
Arindam Bankura, Amalendu Chandra,