Ab Initio Path Integral Simulation of AgOH(H2O)

作者：Koizumi Akihito; Suzuki Kimichi; Shiga Motoyuki; Tachikawa Masanori^*

来源：International Journal of Quantum Chemistry, 2012, 112(1): 136-139.

DOI：10.1002/qua.23174

• ab initio path integral molecular dynamics
• nuclear quantum effect
• noble metal hydroxide water cluster

Ab initio path integral molecular dynamics simulation of MOH(H2O) (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(H2O) 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(H2O).

• 出版日期2012-1