Hydration and translocation of an excess proton in water clusters: Anab initio molecular dynamics study |
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Authors: | Arindam Bankura Amalendu Chandra |
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Institution: | (1) Department of Chemistry, Indian Institute of Technology, 208 016 Kanpur, India |
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Abstract: | The hydration structure and translocation of an excess proton in hydrogen bonded water clusters of two different sizes are
investigated by means of finite temperature quantum simulations. The simulations are performed by employing the method of
Car-Parrinello molecular dynamics where the forces on the nuclei are obtained directly from ‘on the fly’ quantum electronic
structure calculations. Since no predefined interaction potentials are used in this scheme, it is ideally suited to study
proton translocation processes which proceed through breaking and formation of chemical bonds. The coordination number of
the hydrated proton and the index of oxygen to which the excess proton is attached are calculated along the simulation trajectories
for both the clusters. |
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Keywords: | Hydration proton translocation hydrogen bonds ab initio molecular dynamics |
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