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

Pramana

Arindam Bankura¹  Amalendu Chandra1¹ 

[1] Department of Chemistry, Indian Institute of Technology, Kanpur 208 016, India$$

关键词: Hydration;    proton translocation;    hydrogen bonds;    ab initio molecular dynamics.;   

DOI  :  

学科分类：物理（综合）

来源: Indian Academy of Sciences

【 摘 要 】

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.

【 授权许可】

Unknown