Table D.3
Molecular properties and heats of formation (at 0 K) of the stationary points on the Al, AlOH and AlO + HCl potential energy surfaces.
| Molecule | Geometrya | Rotational constantsa | Vibrational freq.a | δfHo(0 K)b |
|---|---|---|---|---|
| (electronic state) | [Cartesian co-ords in Å] | [GHz] | [cm−1] | [kJ mol−1] |
| HCl | H, 0.,0., -1.212 | 313.07 | 2958 | -90.3 |
| Cl, 0.,0., 0.072 | ||||
| TS from Al + HCl to | Al, 0.036, 1.415, 0. | 424.11 5.6019 5.5289 | -801i, 353, 548 | 248.6 |
| AlCl + H (TS1) | H, -1.083, -1.946, 0. | |||
| Cl, 0.038, -0.963, 0. | ||||
| AlCl | Al, 0., 0., -1.224 | 7.1141 | 463 | -59.4 |
| Cl, 0., 0., 0.935 | ||||
| AlOH + HCl → AlCl + H2O | ||||
| AlOH: see Table D.2 | ||||
| AlOH-HCl complex | Al, -1.825, -0.734, -0.034 | 34.350 1.6277 1.5541 | 53, 145, 157, 437, | -290.7 |
| O, -0.755, 0.619, -0.009 | 466, 714, 772, | |||
| H, -0.901, 1.567, 0.0228 | 2601, 3880 | |||
| Cl, 2.382, 0.529, 0.018 | ||||
| H, 1.072, 0.540, 0.003 | ||||
| TS from AlOH-HCl | Al, 1.315, -0.704, 0.019 | 13.899 3.5906 2.8599 | -560i, 188, 232,6 | -264.7 |
| complex to AlCl + H2O | O, 0.929, 1.071, -0.088 | 517, 623, 785, 931, | ||
| H, -0.363, 0.838, -0.014 | 1392, 385 | |||
| Cl, -1.494, -0.100, 0.011 | ||||
| H, 1.325, 1.837, 0.337 | ||||
| H2O: see Table D.2 | ||||
| AlO + HCl → AlOH + Cl, AlCl + OH | ||||
| AlO: see Table D.2 | ||||
| ClAlOH | Al, 0.011, 0.817, 0. | 32.739 3.5743 3.2225 | 179, 309, 469, | -351.8 |
| O, 1.697, 0.979, 0. | 626, 873, 3880 | |||
| H, 2.296, 0.228, 0. | ||||
| Cl, -0.927, -1.096, 0. | ||||
| AlOH: see Table D.2 | ||||
| OH: see Table D.2 | ||||
Notes. TS denotes a transition state. (a) Calculated at the G4 level of theory (Curtiss et al. 2007; Frisch et al. 2016). (b) Calculated at the G4 level of theory (Curtiss et al. 2007; Frisch et al. 2016) with JANAF reference values for Δf Ho (Al) = 327.3 kJ mol−1, Δf Ho (O) = 246.8 kJ mol−1, Δf Ho (Cl) = 119.6 kJ mol−1, and Δf Ho(H) = 216.0 kJ mol−1 (Chase et al. 1985).
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