Hydrated proton clusters: <i>Ab initio</i> molecular dynamics simulation and simulated annealing

An ab initio molecular dynamics simulation technique is developed employing the Born–Oppenheimer (BO) approach in the framework of a Gaussian implementation of Kohn–Sham density functional theory (DFT). Simulation results for H5O2+ at 200 K are reported. The density profiles, autocorrelation functio... View More