Ab initio path integral simulation of AgOH(H _2O)

摘要

Ab initio path integral molecular dynamics simulation of MOH(H _2O) (M = Cu, Ag, and Au) clusters has been performed to analyze how the hydrogen-bonded proton can be affected by the counter noble metal cation. The CuOH(H _2O) cluster does not form hydrogen bonded structure even for the static equilibrium structures. Contrary to our previous article of hydrated alkali metal hydroxide clusters (Koizumi et al., J Chem Phys 2011, 134, 031101), proton transferred distribution was not observed because of the high potential barrier heights of MOH(H _2O).