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BAC-G2 Predictions of Thermochemistry for Gas-Phase Aluminum Compounds

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journal contribution
posted on 13.02.2002, 00:00 by Mark D. Allendorf, Carl F. Melius, Biljana Cosic, Arthur Fontijn
A self-consistent set of thermochemical data for 55 molecules in the Al−H−C−O−F−Cl system are obtained from ab initio quantum-chemistry calculations using the BAC-G2 method. Calculations were performed for both stable and radical species. Good agreement is found between the calculations and experimental heats of formation in most cases where data are available for comparison. Electronic energies, molecular geometries, moments of inertia, and vibrational frequencies are provided in the Supporting Information, as are polynomial fits of the thermodynamic data (heat of formation, entropy, and heat capacity) over the 300−4000 K temperature range.