화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.103, No.50, 11121-11125, 1999
Heats of formation for GeHn (n=1-4) and Ge2Hn (n=1-6)
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.