Table D.2
Molecular properties and heats of formation (at 0 K) of the stationary points on the Al, AlOH and AlO + HF 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] |
| Al + HF → AlF + H | ||||
| HF | F, 0., 0., 0.090 | 624.62 | 4117 | -273.6 |
| H, 0., 0., -0.829 | ||||
| Al-HF complex | Al, 0.151, -1.228, 0. | 607.47 8.1347 8.0272 | 159, 467, 3541 | 47.3 |
| H, -0.944, 0.847, 0. | ||||
| F, -0.032, 1.098, 0. | ||||
| TS from Al-HF complex | Al, 0.048, -0.843, 0. | 485.83 11.330 11.072 | 894.2i, 519, 1418 | 56.2 |
| to AlF + H (TS1) | H, -0.991, 0.757, 0. | |||
| F, 0.042, 1.143, 0. | ||||
| AlF | F, 0., 0., -0.983 | 16.4524 | 828 | -275.0 |
| Al, 0., 0., 0.677 | ||||
| AlOH + HF → AlF + H2O | ||||
| AlOH | Al, 0.026, 0., 0.018 | 2590.6 15.754 15.658 | 215, 849, 3960 | -186.6 |
| O, -0.063, 0., 1.702 | ||||
| H, 0.364, 0., 2.555 | ||||
| AlOH-HF complex | Al, -0.226, -0.705, 0.001 | 14.301 8.2297 5.2238 | 131, 139, 338, | -471.3 |
| O, -0.202, 1.069, -0.003 | 559, 705, 793, | |||
| H, -0.888, 1.736, 0.002 | 1080, 3151, 3919 | |||
| F, 1.893, 0.063, 0.001 | ||||
| H, 1.347, 0.865, -0.000 | ||||
| TS from AlOH-HF | Al, 0.525, -0.801, 0.021 | 13.443 9.7664 5.6824 | -263i, 267, 399, | -465.8 |
| complex to AlF + H2O | O, 0.640, 1.020, -0.069 | 586, 674, 1030, | ||
| H, -0.714, 0.845, 0.014 | 1237, 2187, 3901 | |||
| F, -1.368, 0.037, -0.001 | ||||
| H, 1.217, 1.647, 0.371 | ||||
| H2O | O, 0.001, 0., 0.001 | 798.21 438.23 282.91 | 1672, 3802, 3906 | -247.2 |
| H 0, 0.0123, 0., 0.963 | ||||
| H, 0.933, 0., -0.237 | ||||
| AlO + HF → AlF + OH | ||||
| AlO | Al, 0., 0., 0.002 | 19.0158 | 967 | 70.3 |
| O, 0., 0., 1.628 | ||||
| FAlOH | Al, 0.704, 0.261, 0. | 43.502 6.5157 5.6669 | 215, 308, 622, | -556.4 |
| O, -0.923, -0.219, 0. | 786, 923, 3873 | |||
| H, -1.179, -1.144, 0. | ||||
| F, 1.949, -0.829, 0. | ||||
| OH | O, 0., 0., 0.002 | 559.17 | 3691 | 34.8 |
| H, 0., 0., 0.978 | ||||
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 (F) = 77.3 kJ mol−1, and Δf Ho(H) = 216.0 kJ mol−1 (Chase et al. 1985).
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