Computational Analysis of Movement in Metal Hydride Complexes

Abstract

A better understanding of metal hydride bond energies will allow for safe and predictable hydrogen storage. Real metal complexes display dynamic movement. This movement will alter the molecular properties of these complexes. Specifically, metal hydride bond energies are seen to fluctuate in response to metal-ligand composition, bond length, and bond angles. Many complexes have been modeled computationally, but the molecular properties of these complexes when moving about a system are unknown. The purpose of this study was to examine calculations from both metal-ligand bond length and hydride-metal-ligand bond angle scans.