Heats of formation of alkali and alkaline earth oxides and hydroxides: some dramatic failures of the G2 method

Schulz, AxelSmith, Barton LRadom, Leo2015-12-131089-5639http://hdl.handle.net/1885/93829High-level ab initio calculations with a variety of G2-based methods have been used to determine the structures and heats of formation of the alkali and alkaline earth oxides and hydroxides (M2O, MOH with M = Li, Na, and K; M′O, M′(OH)2 with M′ = BeHeats of formation of alkali and alkaline earth oxides and hydroxides: some dramatic failures of the G2 method19992015-12-12