Structures of Tri-, Tetra-, and Hexahydrated Hydride Anion Clusters

Abstract

We have reinvestigated the structures of hydrated hydride anion clusters, using density functional theory and high-level ab initio theory. We find new low-lying energy structures for H-(H2O)(n=3,4,6) which are compatible with previously reported structures. The binding energies, electronic properties, and IR spectra of these competing low-energy hydrated hydride anion clusters are reported to facilitate experiments. (c) 2009 Wiley Periodicals, Inc. Int J Quantum Chem 109: 1820-1826, 2009