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

Dongqing Wei; Salahub, D.R.
April 1997
Journal of Chemical Physics;4/8/1997, Vol. 106 Issue 14, p6086
Academic Journal
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.


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