Hybrid procedure of ab initio molecular orbital calculation and Monte Carlo simulation for studying intracluster reactions: applications to Mg+(H2O)n (n = 1−4)

A procedure is developed to investigate intracluster reactions. At each step of a Monte Carlo simulation ab initio molecular orbital calculations are carried out. The procedure is applied to Mg+(H2O)n (n = 1−4) clusters at T = 300 K. For n = 1, 2, and 3, during the simulation the structures of the clusters do not deviate much from that of the most stable conformer. For n = 4, however, a six-membered ring found in the most stable conformer is broken in most of the time. As the number of waters increases, the charge fluctuation on the Mg+ ion becomes significant.