, 65:763 | Cite as

Hydration and translocation of an excess proton in water clusters: Anab initio molecular dynamics study

  • Arindam Bankura
  • Amalendu Chandra


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.


Hydration proton translocation hydrogen bonds ab initio molecular dynamics 


31.15.Ar 02.70.Ns 


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Copyright information

© Indian Academy of Sciences 2005

Authors and Affiliations

  • Arindam Bankura
    • 1
  • Amalendu Chandra
    • 1
  1. 1.Department of ChemistryIndian Institute of TechnologyKanpurIndia

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