Structural properties of methanol-water binary mixtures within the quantum cluster equilibrium model.

Abstract

Density functional theory (B3LYP-D3, M06-2X) has been used to calculate the structures, interaction energies and vibrational frequencies of a set of 93 methanol-water clusters of different type (cubic, ring, spiro, lasso, bicyclic), size and composition. These interaction energies have been used within the framework of the Quantum Cluster Equilibrium Theory… (More)
DOI: 10.1039/c4cp05836d

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