Ab initio thermodynamic properties for different isomers of the AlO molecule

Abstract:

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.