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Digitale Medien

Ab initio thermodynamic properties for different isomers of the Al O molecule (1999)

Patzer, A.B.C. ; Chang, C. ; Sedlmayr, E. ; [weitere]

Springer

The European physical journal 6 (1999), S. 57-62

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Details

ISSN: 1434-6079

Schlagwort(e): PACS. 33.15.-e Properties of molecules and molecular ions - 82.60.-s Chemical thermodynamics

Quelle: Springer Online Journal Archives 1860-2000

Thema: Physik

Notizen: 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.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1007/s100530050284

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