Structure, stability, and infrared spectroscopy of (H2O)nNH4(+) clusters: a theoretical study at zero and finite temperature.

The combined effects of size and temperature on the stable structures of water clusters doped with one ammonium molecule have been investigated theoretically using an empirical potential and density-functional theory (DFT) calculations. Global optimization with Monte Carlo methods has been performed using an explicit intermolecular potential based on the… CONTINUE READING