What can a "quantum black-box" do for the inorganic thermochemist?
Enthalpies of formation of ABO3 (A = Ca, Sr, Ba; B = Ti, Zr, Hf) from the binary constituent oxides have been calculated by ab initio density functional theory. The resulting values compare well with the large number of experimental determinations reported in literature. The trends in the calculated enthalpies of formation correlate with the difference in acidity between the binary constituent oxides. Density functional theory is shown to be a valuable tool that should be used routinely in thermochemical studies of inorganic compounds.
Martinez
Jean-Raphael
JR
Department of Chemistry and Centre for Materials Science and Nanotechnology, University of Oslo, Postbox 1033 Blindern, N0315, Oslo, Norway.
Mohn
Chris E
CE
Stølen
Svein
S
Søndenå
Rune
R