Pathways for hydrogen bond switching in a tetrameric methanol cluster

Abstract

Computational techniques (second order Møller–Plesset MP2 perturbation theory in conjunction with medium and large size basis sets) are applied to explore structural aspects of a hydrogen-bonded tetrameric cluster of methanol molecules, based geometrically on a tetrahedral arrangement of the four oxygen atoms of the cluster. The hydrogen-bonded structures that represent minima on the potential energy surface are established, and the complete set of pathways that allow interconversion between these structures through “switching” of the hydrogen bonding arrangement are elucidated. The implications of these results in terms of dynamic properties of the cluster are discussed.