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

Abstract

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 300-3000 K temperature range. (This page intentionally left blank)5

Predicting oxide stability in high-temperature water vapor

“…19 Finally, ab initio results for this species are also available. 60 The data from all sources are in excellent agreement, as shown in Figure 8.…”

Characterization of Oligomers of AlCl: Al–Cl versus Al–Al Bonding

“…According to our calculations and with the use of BP/SVP, the Al-Cl distance in the 1 Σ ground electronic state is 216.4 pm; MP2/ TZVPP predicts a value of 215.1 pm. These results are in very good agreement not only with those calculated previously (213-216 pm), [19,20,24] but also with the well-defined experimental estimate (213.0 pm). [2] The IR band at 455.…”

Correlation and prediction of thermodynamic properties of nonelectrolytes at infinite dilution in water over very wide temperature and pressure ranges (2000K and 10GPa)

“…The equilibrium constant of the reaction (30) was calculated using the relation ln K o ¼ ÀD r G o =RT , and the Gibbs energy change at 973.2 K D r G o ¼ 208:0 AE 10:0 kg mol À1 , as evaluated from the Gibbs energies of corundum and water (Gurvich et al, 1978(Gurvich et al, -1981 and of Al(OH) 3 (g) calculated using the entropy and the heat capacity results from quantum-chemical calculations (Allendorf et al, 2002) and the value of D r H o ¼ 210:0 AE 10:0 kg mol À1 for the reaction (30) from coinciding results of experimental works (Hashimoto, 1992) and (Opila and Myers, 2004). Such calculations give ln K o ¼ À25:7 AE 1:2 (or log 10 K o ¼ À11:2 AE 0:5).…”