(HCl)2(CH3OH)2(X) (X= NH3 VEYA H2O) KüMELER？NDE PROTON D？NAM？？？N？N TEOR？K OLARAK ？NCELENMES？

Proton transfer in H-bonded molecular systems plays a vital role in many research areas such as biological, technological and atmospherical. The aim of this study is to investigate the dynamics of proton transfer along the methanol wires by addition of NH3 or H2O to the methanol ring at low temperatures. On-the-fly molecular dynamics as implemented in the density functional code QUICKSTEP which is part of CP2K package were used in this study. In NH3 containing methanol clusters, the proton is localized on NH3. On the other hand, the proton is delocalized along the methanol wires containing water molecule