TITLE

Hydrated proton clusters: Ab initio molecular dynamics simulation and simulated annealing

AUTHOR(S)
Dongqing Wei; Salahub, D.R.
PUB. DATE
April 1997
SOURCE
Journal of Chemical Physics;4/8/1997, Vol. 106 Issue 14, p6086
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
Describes an ab initio molecular dynamics simulation technique employing the Born-Oppenheimer approach in the framework of a Gaussian implementation of John-Sham density functional theory. Simulation results for H[sub 5]O[sub 2]; Optimization of structures of large hydrated proton clusters; Solvation facilitated proton transfer in clusters and solutions.
ACCESSION #
4278668

 

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