Abstract
A multicanonical Monte Carlo simulation has been performed to investigate average structural changes in the water dimer with temperature. Potential energy was calculated by the ab initio MO method at the RHF/6-31G* level at each step of the simulation. By combining the reweighting technique with the multicanonical algorithm various thermodynamic properties have been evaluated over a wide range of temperature from a single production run. The technique is an ideal tool for studying temperature dependence properties, and the temperature dependence of the distribution functions of various geometric parameters has been examined in detail. It was found that the probability of finding structures similar to that of the transition state increases as the temperature is increased.
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