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

Dominik Marx, Mark E. Tuckerman, Michele Parrinello

Research output: Contribution to journalArticle

Abstract

The hydration of one excess proton in water under ambient conditions is investigated by means of atomistic computer simulations. The ab initia 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-fiy' electronic structure calculations in the framework of density functional theory.

Original languageEnglish (US)
JournalJournal of Physics: Condensed Matter
Volume12
Issue number8 A
StatePublished - 2000

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Hydration
Electronic structure
Density functional theory
hydration
Protons
computerized simulation
density functional theory
electronic structure
protons
Water
Computer simulation
water
interactions
Temperature
temperature

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Electronic, Optical and Magnetic Materials

Cite this

Solvated excess protons in water : Quantum effects on the hydration structure. / Marx, Dominik; Tuckerman, Mark E.; Parrinello, Michele.

In: Journal of Physics: Condensed Matter, Vol. 12, No. 8 A, 2000.

Research output: Contribution to journalArticle

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