ISSN:
1434-6079
Keywords:
PACS. 33.15.-e Properties of molecules and molecular ions - 82.60.-s Chemical thermodynamics
Source:
Springer Online Journal Archives 1860-2000
Topics:
Physics
Notes:
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.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/s100530050284
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