https://doi.org/10.1007/s100530050284
Ab initio thermodynamic properties for different isomers of the Al2O3 molecule
1
Institut für Astronomie und Astrophysik, Technische Universität
Berlin, Hardenbergstr. 36, D-10623 Berlin, FRG
2
Schering AG Research
Laboratories, D-13342 Berlin, FRG
Received:
9
September
1998
Revised:
2
October
1998
Published online: 15 April 1999
We present ab initio thermodynamic properties for seven different geometric isomers of molecular Al2O3 over a wide temperature range. The rigid rotator-harmonic oscillator approximation is used to calculate the partition function as it is generally applied in thermodynamic studies of polyatomic molecules. The molecular data employed in setting up the partition functions are taken from the theoretical results of ab initio MP2/6-31G(d) calculations. An analysis of the effects of the various contributions is made. The resulting thermodynamic functions of Al2O3 are consistent with the JANAF thermochemical data compilation. Some thermochemical implications are discussed.
PACS: 33.15.-e – Properties of molecules and molecular ions / 82.60.-s – Chemical thermodynamics
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 1999
