Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5374302 | Chemical Physics | 2012 | 11 Pages |
Abstract
⺠A theoretical study of hydroxide ion-water clusters is carried for varying cluster size and temperature. ⺠The structures of OHâ(H2O)n are found out through quantum chemical calculations for n = 4, 8, 16 and 20. ⺠The finite temperature behavior of the clusters is studied through ab initio dynamical simulations. ⺠The spectral features of OH modes (deuterated) and their dependence on hydrogen bonding states of water are discussed. ⺠The mechanism and kinetics of proton transfer processes in these anionic clusters are also investigated.
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Authors
Arindam Bankura, Amalendu Chandra,