Heats of Formation for GeH_n(n= 1−4) and Ge₂H_n(n= 1−6)

Abstract

Heats of formation, accurate to 2 kcal/mol or better, have been computed for GeHn (n = 1−4) and Ge2Hn (n = 1−6). The effects of basis set saturation, Ge 3d correlation, spin−orbit, and scalar relativity have been accounted for. The results show that the experimental heats of formation of GeH4 and Ge2H6 are likely in error by up to 4 and 9 kcal/mol, respectively. However, for individual bond energies, the computed results agree with some experimental determinations.