Molecular dynamics simulation study of a hydronium ion in liquid water with implementation of the proton transfer by means of a hopping mechanism

Solid State Ionics

Volumn 77, Issue C, 1995, Pages 3-9

  Schmidt, Roger G ^a   Brickmann, Jürgen ^a  

^a DARMSTADT UNIVERSITY OF TECHNOLOGY   (Germany)

Author keywords

Hopping; MD MC algorithm; Proton transfer

Indexed keywords

EID: 0039554401     PISSN: 01672738     EISSN: None     Source Type: Journal    
DOI: 10.1016/0167-2738(94)00227-J     Document Type: Article

References (21)

1. Theoretical Study of Intermolecular Proton Transfer between Equivalent Molecules in Solution: Diffusion Induced Tunneling
2. Quantum Rate Theory for the Relaxation in Symmetrical Microscopic Systems I: The Dephasing Mechanism
3. Quantum rate theory of relaxation in symmetrical microscopic systems II: Preparation of initial states
4. Modelling the H3O+-Ion: A Simulation Study of an Aqueous HCl Solution