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Table B.1

Kinetic rate network listing (1) the reaction number, (2) the reaction, (3) the CBS-QB3 heat of reaction (enthalpy) at T= 0 K, (4) the critical temperature (Tc), where the free energy of reaction, ΔGr(T), changes its sign, (5) the reaction rate with the pre-exponential factor A given as a(−b) ≡ a × 10−b for unimolecular reactions (photodissociations in units of s−1, for bimolecular reactions in units of cm3s−1, for termolecular reactions in units of cm6s−1), and (6) the reference or method of calculation.

Number Reaction Δ Hr(0K) Tc Rate k Reference / remark
1 H + H + H2 → H2 + H2 -437 3800 8.85(-33)(T/300)−0.6 NIST
2 H2 + H2 → H + H + H2 +437 3800 1.5(-9)(T/300)0.34 exp(−48346.4∕T) NIST
3 H + H + H → H2 + H -437 3800 8.82(-33) NIST
4 H2 + H → H + H + H +437 3800 2.54(-8)(T/300)−0.10 exp(−52555.6∕T) NIST
5 H + H + He → H2 + He -437 3800 4.96(-33) NIST
6 H2 + He → H + H + He +437 3800 8.85(-10) exp(−48346.4∕T) NIST
7 OH + OH → H2O + O -67.4 4400 1.65(-12)(T/300)1.1 exp(−50.5∕T) NIST
8 H2O + O → OH + OH +67.4 4400 1.84(-11)(T/300)0.95 exp(−8573.7∕T) NIST
9 CO + OH → CO2 + H -105 3000 3.52(-12) exp(−2630.2∕T) NIST
10 CO2 + H → CO + OH +105 3000 2.51(-10) exp(−13229.1∕T) NIST
11 OH + H + H2O → H2O + H2O -494 4000 1.19(-30)(T/300)−2.1 NIST
12 H2O + H2O → OH + H + H2O +494 4000 2.66(-7) exp(−7500.0∕T) NIST
13 OH + H → H2 + O -10.9 1100 6.86(-14)(T/300)2.8 exp(−1949.5∕T) NIST
14 H2 + O → OH + H +10.9 1100 3.44(-13)(T/300)2.67 exp(−3159.3∕T) NIST
15 H2 + OH → H2O + H -56.5 no 1.55(-12)(T/300)1.6 exp(−1659.7∕T) NIST
16 H2O + H → H2 + OH 56.5 no 6.82(-12)(T/300)1.6 exp(−9719.8∕T) NIST
17 C + O → CO + hν -1073 no 1.58(-17)(T/300)0.34 exp(−1297.4∕T) Fit to Dalgarno et al. (1990)
18 C + O + M → CO + M -1073 no 2.00(-34) NIST
19 CO + M → C + O + M 1073 no 4.40(-10) exp(−98600.0∕T) Appleton et al. (1970), eq. 4.7
20 H + O + M → OH + M -426 4000 4.36(-32)(T/300)−1.00 NIST
21 OH + M → H + O + M 426 4000 4.00(-9) exp(−50000∕T) NIST
22 CO + O + M → CO2 + M -532 3800 1.20(-32) exp(−2160∕T) NIST
23 CO2 + M → CO + O + M 532 3800 8.02(-11) exp(−26900∕T) Willacy et al. (1998)
24 OH + H + M → H2O + M -494 4000 2.59(-31)(T/300)−2.00 NIST
25 H2O + M → OH + H + M 494 4000 5.80(-9) exp(−52920∕T) NIST
26 Al + O + M → AlO + M -498 4900 3.34(-32)(T/300)−1.79 RRKM fit
27 AlO + M → Al + O + M 498 4900 4.01(-10) exp(−57391∕T) Gómez Martín et al. (2017) RRKM fit
28 AlO + H + M → AlOH + M -482 4900 1.32(-28)(T/300)−3.08 RRKM fit
29 AlOH + M → AlO + H + M 482 4900 1.47(-7) exp(−55985∕T) RRKM fit
30 Al + CO2 → Al + CO 33.6 800 6.32(-10) exp(−4522.0∕T) RRKM fit
31 AlO + CO → Al + CO2 -33.6 800 10 Mangan et al. (2020) RRKM fit
32 Al + O2 → AlO + O -0.9 no 1.68(-10)(T/300)−0.26 Gómez Martín et al. (2017)
33 AlO + O → Al + O2 0.9 no 7.15(-12) exp(−945.∕T) RRKM fit
34 Al + H2O → AlOH + H -60.4 no 1.7(-12)+1.45(-10) exp(−2657.∕T) Mangan et al. (2021)
35 AlOH + H → Al + H2O 60.4 no 4.31(-11) exp(−9457.∕T) Mangan et al. (2021)
36 AlO + H2 → AlOH + H -45.0 no 5.37(-13)(T/300)2.77 exp(−2190.∕T) Mangan et al. (2021)
37 AlOH + H → AlO + H2 45.0 no 8.89(-11) exp(−9092∕T) Mangan et al. (2021)
38 AlO + O + M → AlO2 + M -391 2900 6.74(-30)(T/300)−2.53 Plane et al. (2021) RRKM fit
39 AlO2 + M → AlO + O + M 391 2900 4.51(-7) exp(−44166∕T) Plane et al. (2021) RRKM fit
40 AlO + CO2 → AlO2 + CO 140 no 1.81(-10)(T/300)−0.81 exp(−18138.2∕T) detailed balance
41 AlO2 + CO → AlO + CO2 -140 no 2.55(-12)(T/300)0.17 Mangan et al. (2020) RRKM fit
42 AlO + O2 → AlO2 + O 106 no 3.54(-11)(T/300)0.19 exp(−13140∕T) detailed balance
43 AlO2 + O → AlO + O2 -106 no 1.90(-10)(T/300)0.17 Mangan et al. (2020) RRKM fit
44 AlO + AlO → Al2O + O -70.2 1800 1.42(-9)(T/300)0.17 capture
45 Al2O + O → AlO + AlO 70.2 1800 1.42(-9)(T/300)0.17 exp(−8447.4∕T) reverse capt
46 AlOH + AlOH → Al2O + H2O -25.9 600 9.85(-10)(T/300)0.17 capture
47 Al2O + H2O → AlOH + AlOH 25.9 600 9.85(-10)(T/300)0.17 exp(−3593.2∕T) reverse capt
48 AlO + AlOH → Al2O + OH -14.3 500 1.00(-9)(T/300)0.17 capture
49 Al2O + OH → AlO + AlOH 14.3 500 1.00(-9)(T/300)0.17 exp(−1727.3∕T) reverse capture
50 AlO + AlO + M → Al2O2 + M -547 3500 2.35(-33) capture
51 Al2O2 + M → AlO + AlO + M 547 3500 1.45(-10)(T/300)−0.63 exp(−65887.9∕T) detailed balance
52 AlOH + AlOH → Al2O2 + H2 -21.0 400 9.8(-10)(T/300)0.17 capture
53 Al2O2 + H2 → AlOH + AlOH 21.0 400 9.8(-10)(T/300)0.17 exp(−2524.6∕T) reverse capture
54 AlO + AlOH → Al2O2 + H -65.9 1000 1.00(-9)(T/300)0.17 capture
55 Al2O2 + H → AlO + AlOH 65.9 1000 1.00(-9)(T/300)0.17 exp(−7926.3∕T) reverse capture
56 Al2O + O2 → Al2O2 + H 19.5 no 8.11(-12)(T/300)1.69 exp(−1965.8∕T) detailed balance
57 Al2O2 + O → Al2O + O2 -19.5 no 7.46(-10)(T/300)0.17 capture
58 Al2O + H2O → Al2O2 + H2 4.9 no 5.90(-11)(T/300)1.37 exp(−1391.5∕T) detailed balance (capture)
59 Al2O2 + H2 → Al2O + H2O -4.9 no 1.20(-11) exp(−17285∕T) TST calculation
60 Al2O + OH → Al2O2 + H -51.5 no 5.69(-10)(T/300)0.17 capture
61 Al2O2 + H → Al2O + OH 51.5 no 1.86(-07)(T/300)−1.55 exp(−6310.9∕T) detailed balance
62 Al2O2 + H2O → Al2O3 + H2 85.0 no 1.78(-09)(T/300)0.77 exp(−11797.1∕T) detailed balance
63 Al2O3 + H2 → Al2O2 + H2O -85.0 no 1.52(-9)(T/300)0.17 capture
64 Al2O2 + OH → Al2O3 + H 28.2 4200 2.57(-11)(T/300)1.78 exp(−1977.4∕T) detailed balance
65 Al2O3 + H → Al2O2 + OH -28.2 4200 1.13(-9)(T/300)0.17 capture
66 AlO2 + AlOH → Al2O3 + H -72.5 2700 1.24(-9)(T/300)0.17 capture
67 Al2O3 + H → AlO2 + AlOH 72.5 2700 1.24(-9)(T/300)0.17 exp(−8714.8∕T) reverse capture
68 AlO + H2O → OAlOH + H 8.6 5400 2.03(-11) exp(−1360.0∕T) Mangan RRKM fit
69 OAlOH + H → AlO + H2O -8.6 5400 3.91(-09)(T/300)−1.94 exp(−725.6∕T) detailed balance
70 AlO + H2O → AlOH + OH 11.5 1000 3.89(-10) exp(−1295.0∕T) Mangan et al. (2021)
71 AlOH + OH → AlO + H2O -11.5 1000 6.05(-10)(T/300)0.17 capture
72 AlO + H2O + M → Al(OH)2 + M -314 3100 2.40(-26)(T/300)−3.87 Mangan et al. (2021)
73 Al(OH)2 + M → AlO + H2O + M 314 3100 1.00(-10) exp(−17205∕T) Estimate
74 OAlOH + SiO → AlSiO3 + H -6.0 100 1.22(-9)(T/300)0.17 capture
75 AlSiO3 + H → OAlOH + SiO 6.0 100 1.22(-9)(T/300)0.17 exp(−724.1∕T) reverse capture
76 AlSiO3 + AlO → Al2O3 + SiO -28.3 no 1.64(-9)(T/300)−0.17 (1) capture
77 Al2O3 + SiO → AlSiO3 + AlO 28.3 no 6.28(-10)(T/300)−0.18 exp(−3110.2∕T) detailed balance
78 OAlOH + SiO + M → HAlSiO3 + M -356 1500 2.03(-33) capture
79 HAlSiO3 + M → OAlOH + SiO + M 356 1500 2.72(-10)(T/300)2.37 exp(−35190.3∕T) detailed balance
80 HAlSiO3 + H → AlSiO3 + H2 -87.3 no 1.13(-9)(T/300)0.17 capture
81 AlSiO3 + H2 → HAlSiO3 + H 87.3 no 5.07(-13)(T/300)−1.04 exp(−11390.8∕T) detailed balance
82 Al2O3 + SiO + M → Al2O3 SiO + M -460 3000 1.38(-33) capture
83 Al2O3 SiO + M → Al2O3 + SiO + M 460 3000 4.10(-11)(T/300)−0.8 exp(−53641.8∕T) detailed balance
84 Al2O3 SiO + AlO → Al3O4 + SiO -200 no 1.13(-9)(T/300)0.17 capture
85 Al3O4 + SiO → Al2O3 SiO + AlO 200 no 1.67(-8)(T/300)0.40 exp(−19243∕T) detailed balance
86 Al3O4 + AlOH → Al4O5 + H -148 3200 1.22(-9)(T/300)0.17 capture
87 Al4O5 + H → Al3O4 + AlOH 148 3200 1.22(-9)(T/300)0.17 exp(−17777.0∕T) reverse capture
88 Al2O2 + AlO + M → Al3O3 + M -518 5000 2.38(-33) capture
89 Al3O3 + M → Al2O2 + AlO + M 518 5000 1.65(-12)(T/300)−1.16 exp(−62359.5∕T) detailed balance
90 Al2O2 + AlOH → Al3O3 + H -36.5 no 1.40(-9)(T/300)0.17 capture
91 Al3O3 + H → Al2O2 + AlOH 36.5 no 3.20(-11) exp(−4713∕T) TST calculation
92 Al2O3 + OH → Al2O4 + H -119 4200 6.63(-10)(T/300)0.17 (2) capture
93 Al2O4 + H → Al2O3 + OH 119 4200 3.18(-7)(T/300)−0.96 exp(−13422.8∕T) detailed balance
94 Al2O3 + H2O → Al2O4 + H2 -62.2 2000 7.84(-10)(T/300)0.17 (3) capture
95 Al2O4 + H2 → Al2O3 + H2O 62.2 2000 7.84(-10)(T/300)0.17 exp(−7478.2∕T) reverse capture
96 Al2O3 + AlOH → Al3O4 + H -139 1600 8.96(-10))(T/300)0.17 capture
97 Al3O4 + H → Al2O3 + AlOH 139 1600 8.96(-10))(T/300)0.17 exp(−16655.4∕T) reverse capture
98 Al3O3 + H2O → Al3O4 + H2 -17.1 250 7.83(-10)(T/300)0.17 capture
99 Al3O4 + H2 → Al3O3 + H2O 17.1 250 7.83(-10)(T/300)0.17 exp(−2077.8∕T) reverse capture
100 Al3O3 + OH → Al3O4 + H -73.6 1000 7.01(-10)(T/300)0.17 capture
101 Al3O4 + H → Al3O3 + OH 73.6 1000 7.01(-10)(T/300)0.17 exp(−8869.2∕T) reverse capture
102 Al3O3 + AlO + M → Al4O4 + M -558 4400 1.76(-33) capture
103 Al4O4 + M → Al3O3 + AlO + M 558 4400 1.88(-11)(T/300)−1.18 exp(−67158.6∕T) detailed balance
104 Al3O3 + AlOH → Al4O4 + H -76.4 2000 1.03(-9)(T/300)0.17 capture
105 Al4O4 + H → Al3O3 + AlOH 76.4 2000 1.03(-9)(T/300)0.17 exp(−9181.9∕T) reverse capture
106 Al4O4 + H2O → Al4O5 + H2 -88.8 1100 8.46(-10)(T/300)0.17 capture
107 Al4O5 + H2 → Al4O4 + H2O 88.8 1100 8.46(-10)(T/300)0.17 exp(−10673.0∕T) reverse capture
108 Al4O4 + OH → Al4O5 + H -145 1700 7.57(-10)(T/300)0.17 capture
109 Al4O5 + H → Al4O4 + OH 145 1700 7.57(-10)(T/300)0.17 exp(−17464.4∕T) reverse capture
110 Al3O4 + AlO + M → Al4O5 + M -630 4500 2.07(-33) capture
111 Al4O5 + M → Al3O4 + AlO + M 630 4500 1.04(-10)(T/300)−1.15 exp(−75773.8∕T) detailed balance
112 Al4O5 + H2O → Al4O6 + H2 -172 2000 1.56(-9)(T/300)0.17 capture
113 Al4O6 + H2 → Al4O5 + H2O 172 2000 3.00(-9) exp(−21435.0∕T) detailed balance (truncated)
114 Al4O5 + OH → Al4O6 + H -229 2500 1.40(-9)(T/300)0.17 capture
115 Al4O6 + H → Al4O5 + OH 229 2500 1.40(-9)(T/300)0.17 exp(−27501.7∕T) reverse capture
116 AlO + AlH → Al2O + H -267 no 1.12(-9)(T/300)0.17 capture
117 Al2O + H → AlO + AlH 267 no 1.59(-7)(T/300)0.15 exp(−31560.5∕T) detailed balance
118 AlO2 + AlH → Al2O2 + H -353 no 1.40(-9)(T/300)0.17 capture
119 Al2O2 + H → AlO2 + AlH 353 no 1.29(-6)(T/300)−1.35 exp(−42708.5∕T) detailed balance
120 Al2O2 + AlH → Al3O2 + H -73.0 no 1.62(-9)(T/300)0.17 capture
121 Al3O2 + H → Al2O2 + AlH 73.0 no 1.68(-10)(T/300)−0.87 exp(−7920.0∕T) detailed balance
122 Al2O3 + AlH → Al3O3 + H -317 no 1.04(-9)(T/300)0.17 capture
123 Al3O3 + H → Al2O3 + AlH 317 no 4.67(-8)(T/300)−0.85 exp(−37825.9∕T) detailed balance
124 Al2O4 + AlH → Al3O4 + H -272 no 8.27(-10)(T/300)0.17 capture
125 Al3O4 + H → Al2O4 + AlH 272 no 3.02(-6)(T/300)−0.85 exp(−33036.1∕T) detailed balance
126 Al3O3 + AlH → Al4O3 + H -117 no 1.22(-9)(T/300)0.17 capture
127 Al4O3 + H → Al3O3 + AlH 117 no 2.72(-9)(T/300)−0.86 exp(−13171.8∕T) detailed balance
128 Al3O4 + AlH → Al4O4 + H -256 no 1.44(-9)(T/300)0.17 capture
129 Al4O4 + H → Al3O4 + AlH 256 no 1.77(-10)(T/300)−0.84 exp(−29882.8∕T) detailed balance
130 Al3O5 + AlH → Al4O5 + H -387 no 1.15(-10)(T/300)0.17 capture
131 Al4O5 + H → Al3O5 + AlH 387 no 1.44(-07)(T/300)−0.84 exp(−46031.3∕T) detailed balance
132 Al3O6 + AlH → Al4O6 + H -682 5100 1.15(-9)(T/300)0.17 capture
133 Al4O6 + H → Al3O6 + AlH 682 5100 1.00(-10) exp(−81959.0∕T) capture reverse
134 Al + F + M → AlF + M -682 no 3.32(-32)(T/300)−1.66 RRKM fit
135 AlF + M → Al + F + M 682 no 5.76(-10) exp(−80937.0∕T) RRKM fit
136 Al + Cl + M → AlCl + M -515 5400 3.31(-31)(T/300)0.2 RRKM fit
137 AlCl + M → Al + Cl + M 515 5400 1.00(-9) exp(−619370∕T) RRKM fit
138 Al + H + M → AlH + M -301 3200 4.42(-31)(T/300)0.34 Swihart et al. (2003)
139 AlH + M → Al + H + M 301 3200 1.00(-9) exp(−36206∕T) RRKM fit
140 AlCl + H → Al + HCl 82.8 no 1.00(-10) exp(−9959∕T) RRKM fit
141 Al + HCl → AlCl + H -82.8 no 1.52(-10) exp(−803∕T) Rogowski et al. (1989)
142 AlCl + H → AlH + Cl 214 no 8.20(-12)(T/300)0.36 exp(−25738.0∕T) detailed balance
143 AlH + Cl → AlCl + H -214 no 7.19(-12)(T/300)0.5 collision
144 F + H2 → HF + H -133 3200 1.10(-10) exp(−450∕T) NIST
145 HF + H → F + H2 133 3200 8.37(-11)(T/300)0.6 exp(−16357∕T) NIST
146 Cl + H2 → HCl + H 4.3 400 3.87(-12)(T/300)1.58 exp(−1610∕T) NIST
147 HCl + H → Cl + H2 -4.3 400 2.41(-12)(T/300)1.44 exp(−1240∕T) NIST
148 Al + HF → AlH + F 269 no 6.34(-10)(T/300)0.57 exp(−31487.8∕T) detailed balance
149 AlH + F → Al + HF -269 no 3.92(-10)(T/300)0.17 capture
150 Al + HF → AlF + H -112 no 4.96(-10)(T/300)0.17 capture
151 AlF + H → Al + HF 112 no 1.79(-10)(T/300)0.02 exp(−12303.0∕T) detailed balance
152 AlO + Cl → AlCl + O -17.4 no 6.79(-12)(T/300)0.5 collision
153 AlCl + O → AlO + Cl 17.4 no 3.18(-12)(T/300)0.48 exp(−1833.5∕T) detailed balance
154 AlOH + Cl → AlCl + OH 38.5 no 6.90(-9)(T/300)−0.79 exp(−5043.7∕T) detailed balance
155 AlCl + OH → AlOH + Cl -38.5 no 6.35(-9)(T/300)0.17 capture
156 AlOH + Cl → AlO + HCl 49.3 no 4.65(-9)(T/300)−0.74 exp(−6143.9∕T) detailed balance
157 AlO + HCl → AlOH + Cl -49.3 no 7.45(-10)(T/300)0.17 capture
158 Al4O6 + Al4O6 → Al8O12 -834 no 2.00(-9) coagulation
159 Al8O12 → Al4O6 + Al4O6 834 no 6.5(-3) exp(−100000.∕T) detailed balance
160 AlO + OH → AlOH + O -55.9 no 3.0(-12) Estimate from trajectory calculation (4)
161 AlOH + O → AlO + OH 55.9 no 1.50(-11)(T/300)−0.97 exp(−6861.8∕T) detailed balance
162 Al + OH → AlO + H -71.9 no 1.40(-10) exp(−9640.∕T) Estimate from trajectory calculation
163 AlO + H → Al + OH 71.9 no 7.35(-11)(T/300)−0.14 exp(−17406.3∕T) RRKM fit
164 Al2O + hνλ<213nm → AlO + Al -568 4100 8.20(-7) exp(0.00273T) (Mangan et al. 2021)
165 AlO + hνλ<252nm → Al + O -498 4900 9.68(-7) exp(0.00102T) (Mangan et al. 2021)
166 AlOH + hνλ<238nm → AlO + H -482 4900 1.53(-4)(exp(0.0014T)) (Mangan et al. 2021)

Notes. (1)dipole-dipole up to 1700K

(2)dipole-dipole up to 300K

(3)dipole-dipole up to 400K

(4)Having a late barrier, a successful reaction on the triplet PES requires that AlO is vibrationallly excited, and a translational collision energy less than 7.5 kJ mol−1. The resulting rate coefficient is estimated to be 3.0-3.7(-12) cm3 s−1 for T=1000-2000 K.

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