Solvated excess protons in water: quantum effects on the hydration structure

The hydration of one excess proton in water under ambient conditions is investigated by means of atomistic computer simulations. The ab initio path integral technique employed takes into account nuclear quantum effects such as tunnelling and zero-point motion at finite temperatures. In addition, the interactions are calculated by `on-the-fly' electronic structure calculations in the framework of density functional theory.

[1]  Mark E. Tuckerman,et al.  Quantum dynamics via adiabatic ab initio centroid molecular dynamics , 1999 .

[2]  M. Parrinello,et al.  The nature of the hydrated excess proton in water , 1999, Nature.

[3]  J. Hynes.  Physical chemistry: The protean proton in water , 1999, Nature.

[4]  Giovanni Ciccotti,et al.  Book Review: Classical and Quantum Dynamics in Condensed Phase Simulations , 1998 .

[5]  J. Hynes,et al.  Molecular Mechanism of HCl Acid Ionization in Water: Ab Initio Potential Energy Surfaces and Monte Carlo Simulations , 1997 .

[6]  Michele Parrinello,et al.  On the Quantum Nature of the Shared Proton in Hydrogen Bonds , 1997, Science.

[7]  Michele Parrinello,et al.  Efficient and general algorithms for path integral Car–Parrinello molecular dynamics , 1996 .

[8]  M. Parrinello,et al.  AB INITIO PATH INTEGRAL MOLECULAR DYNAMICS : BASIC IDEAS , 1996 .

[9]  N. Agmon,et al.  The Grotthuss mechanism , 1995 .

[10]  Kari Laasonen,et al.  Ab initio molecular dynamics simulation of the solvation and transport of hydronium and hydroxyl ions in water , 1995 .

[11]  Kari Laasonen,et al.  Ab initio molecular dynamics simulation of the solvation and transport of H3O+ and OH- ions in water , 1995 .

[12]  M. Parrinello,et al.  Ab initio simulations of water and water ions , 1994 .

[13]  Michele Parrinello,et al.  Ab initio path-integral molecular dynamics , 1994 .

[14]  G. Zundel,et al.  Energiebänder der tunnelnden Überschuß-Protonen in flüssigen Säuren. Eine IR-spektroskopische Untersuchung der Natur der Gruppierungen H5O2+ , 1968 .

[15]  E. Wicke,et al.  Über den Zustand des Protons (Hydroniumions) in wäßriger Lösung , 1954 .

[16]  Henry Eyring,et al.  The Deduction of Reaction Mechanisms from the Theory of Absolute Rates , 1937 .

[17]  J. D. Bernal,et al.  A Theory of Water and Ionic Solution, with Particular Reference to Hydrogen and Hydroxyl Ions , 1933 .

[18]  J. Hansen,et al.  New approaches to problems in liquid state theory : inhomogeneities and phase separation in simple, complex, and quantum fluids , 1999 .

[19]  Noam Agmon.  Hydrogen bonds, water rotation and proton mobility , 1996 .

[20]  M. Huggins.  Hydrogen Bridges in Ice and Liquid Water , 1935 .

[21]  G. Wannier.  Die Beweglichkeit des Wasserstoff- und Hydroxylions in wäßriger Lösung. I , 1935 .