The structural, electronic, and thermodynamic properties of ammonia-borane complexes
with varying amounts of hydrogen have been characterized by first principles calculations
within density functional theory. The calculated structural parameters and thermodynamic
functions (free energy, enthalpy and entropy) were found to be in good agreement with
experimental and quantum chemistry data for the crystals, dimers, and molecules. The
authors find that zero-point energies change several H 2 release reactions from endothermic …