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Home All issues Volume 656 (December 2021) A&A, 656 (2021) A148 Full HTML
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Table 7

Thermodynamic function values of reactions able to form H2CO in CELMPs.

Region I (20K) Region II (80K) Region III (150K)
R/id Mechanism ΔH°20 ΔS°20 ΔG°20 ΔH°80 ΔS°80 ΔG°80 ΔH°150 ΔS°150 ΔG°150
R1 ⋅C + 1H2O → 1H2CO −137.24 −27.55 −136.69 −132.57 −27.53 −132.02 −137.54 −32.20 −134.96 −132.87 −32.18 −130.29 −137.88 −31.04 −133.23 −133.21 −31.02 −128.56
R3 ⋅3CO + ⋅3H2 → 1H2CO −328.17 −28.15 −327.60 −326.52 −27.98 −325.96 −328.52 −34.18 −325.79 −326.88 −34.01 −324.16 −328.94 −33.64 −323.89 −327.30 −33.47 −322.28
R4 ⋅3CO + 1H2 → 1H2CO −136.33 −25.00 −135.83 −143.12 −24.91 −142.62 −136.69 −31.03 −134.21 −143.48 −30.93 −141.00 −137.11 −30.50 −132.53 −143.90 −30.40 −139.34
R5 1CO + ⋅3H2 → 1H2CO −189.52 −25.70 −189.01 −180.92 −25.70 −180.40 −189.88 −31.73 −187.34 −181.27 −31.73 −178.74 −190.29 −31.20 −185.62 −181.69 −31.19 −177.01
R9 ⋅3CO + 1H2O → 1H2CO +  ⋅O(3P) −21.01 −0.77 −21.00 −25.97 −0.65 −25.96 −21.13 −3.52 −20.85 −26.09 −3.40 −25.82 −21.27 −4.77 −20.55 −26.23 −4.65 −25.53
R12 ⋅3CO + NH3 → 1H2CO + ⋅3NH −42.38 −2.30 −42.34 −49.18 −2.18 −49.13 −42.38 −2.30 −42.20 −49.18 −2.18 −49.00 −42.38 −2.30 −42.04 −49.18 −2.18 −48.85
R17 ⋅CH + ⋅2OH →1H2CO −174.78 −57.79 −173.63 −177.99 −57.78 −176.83 −175.14 −65.20 −169.93 −178.35 −65.18 −173.13 −175.56 −65.29 −165.76 −178.76 −65.27 −168.97
R19 ⋅CH + 1H2O →1H2CO + ⋅H −57.62 −31.17 −57.00 −62.91 −31.18 −62.28 −57.74 −35.30 −54.92 −63.03 −35.32 −60.20 −57.88 −37.17 −52.31 −63.17 −37.19 −57.59
R20 1CH2 + O(1D) → 1H2CO −235.55 −27.69 −234.99 −257.65 −27.68 −257.10 −235.84 −32.34 −233.26 −257.95 −32.33 −255.36 −236.19 −31.18 −231.51 −258.30 −31.17 −253.62
R21 1CH2 + ⋅O(3P) →1H2CO −185.75 −29.87 −185.16 −189.72 −29.86 −189.12 −186.05 −34.52 −183.29 −190.01 −34.51 −187.25 −186.40 −33.36 −181.40 −190.36 −33.36 −185.36
R22 ⋅3CH2 + O(1D) → 1H2CO −226.67 −29.14 −226.09 −242.20 −29.16 −241.62 −226.97 −33.79 −224.27 −242.50 −33.81 −239.79 −227.32 −32.63 −222.43 −242.85 −32.65 −237.95
R24 1CH2 + 1O2→1H2CO + O(1D) −48.16 −1.59 −48.13 −34.62 −1.72 −34.59 −48.22 −4.35 −47.87 −34.68 −4.47 −34.33 −48.29 −5.60 −47.45 −34.75 −5.72 −33.90
R25 1CH2 + 1O2→1H2CO + ⋅O(3P) −97.95 0.59 −97.96 −102.56 0.47 −102.57 −98.01 −2.16 −97.84 −102.62 −2.29 −102.44 −98.08 −3.41 −97.57 −102.69 −3.54 −102.16
R26 1CH2 +  ⋅3O2→ 1H2CO + O(1D) −19.03 −3.74 −18.95 −4.29 −3.82 −4.22 −19.09 −6.49 −18.57 −4.35 −6.57 −3.83 −19.16 −7.74 −17.99 −4.42 −7.82 −3.25
R27 1CH2 + ⋅3O2→1H2CO + ⋅O(3P) −68.82 −1.55 −68.79 −72.23 −1.63 −72.19 −68.88 −4.31 −68.53 −72.29 −4.39 −71.94 −68.95 −5.56 −68.11 −72.36 −5.64 −71.51
R28 3CH2 + ⋅3O2→1H2CO + ⋅O(3P) −59.95 −3.00 −59.89 −56.78 −3.12 −56.71 −60.01 −5.76 −59.55 −56.84 −5.87 −56.37 −60.08 −7.01 −59.03 −56.91 −7.12 −55.84
R29 1CH2 + ⋅4OH →1H2CO + ⋅H −185.73 −10.57 −185.52 −189.68 −11.30 −189.45 −185.93 −14.93 −184.73 −189.90 −16.24 −188.60 −186.20 −17.34 −183.60 −190.17 −18.70 −187.37
R30 1CH2 + ⋅2OH →1H2CO + ⋅H −84.54 −4.18 −84.46 −95.10 −4.19 −95.02 −84.66 −6.94 −84.11 −95.22 −6.95 −94.67 −84.80 −8.19 −83.57 −95.36 −8.20 −94.13
R31 1CH2 + CO2→1H2CO + 1CO −60.94 1.48 −60.97 −63.42 1.50 −63.45 −60.94 1.48 −61.06 −63.42 1.50 −63.54 −60.95 1.44 −61.16 −63.43 1.44 −63.65
R33 ⋅3CH2 + ⋅2OH →1H2CO + ⋅H −75.67 −5.63 −75.56 −79.65 −5.68 −79.54 −75.79 −8.39 −75.12 −79.77 −8.43 −79.10 −75.93 −9.64 −74.49 −79.91 −9.68 −78.46
R44 ⋅CH3 + O(1D) →1H2CO + ⋅H −117.80 −1.95 −117.65 −140.98 −1.93 −140.83 −117.81 −2.03 −117.51 −141.00 −2.03 −140.69
R45 ⋅CH3 + ⋅O(3P) →1H2CO + ⋅H −68.01 −4.13 −67.68 −73.05 −4.12 −72.72 −68.02 −4.22 −67.39 −73.06 −4.21 −72.43
R46 ⋅CH3 + ⋅4OH →1H2CO + 1H2 −171.12 −14.51 −169.95 −165.65 −15.74 −164.40 −171.26 −15.76 −168.89 −165.80 −17.05 −163.24
R48 ⋅CH3 + ⋅2OH →1H2CO + 1H2 −69.85 −6.52 −69.33 −70.98 −6.45 −70.46 −69.86 −6.61 −68.87 −70.99 −6.55 −70.01
R51 ⋅CH3 + ⋅3O2→1H2CO + ⋅2OH −52.22 −1.50 −52.10 −50.11 −1.56 −49.99 −52.17 −1.59 −51.93 −50.06 −1.65 −49.81
R53 ⋅CH3 + 1O2→1H2CO + ⋅2OH −81.36 0.65 −81.41 −80.45 0.54 −80.49 −81.30 0.56 −81.38 −80.39 0.45 −80.46
R71 ⋅CHO + ⋅H →1H2CO −86.52 −27.82 −85.97 −80.95 −27.84 −80.40 −86.82 −32.47 −84.22 −81.25 −32.49 −78.65 −87.17 −31.32 −82.47 −81.60 −31.33 −76.90
R73 ⋅CHO + ⋅4OH → 1H2CO + ⋅O(3P) −86.50 −8.52 −86.33 −80.91 −9.27 −80.73 −86.70 −12.88 −85.67 −81.13 −14.21 −80.00 −86.97 −15.29 −84.67 −81.41 −16.68 −78.91
R81 ⋅CHO + trans−HONO →1H2CO + ⋅NO2 −1.89 −0.86 −1.76 −10.73 −1.24 −10.55
R82 ⋅CHO + ⋅CHO → 1H2CO + 1CO −72.31 −5.01 −72.21 −71.85 −5.04 −71.75 −72.37 −6.39 −71.86 −71.91 −6.42 −71.39 −72.44 −7.01 −71.39 −71.98 −7.05 −70.92
R89 CH4 + O(1 D) → 1H2CO + 2⋅H −14.94 27.35 −15.49 −43.42 27.36 −43.97 −14.65 32.01 −17.21 −43.12 32.02 −45.68 −14.30 30.85 −18.93 −42.78 30.86 −47.40
R91 CH4 + O(1 D) → 1H2CO + 1H2 −117.99 −0.72 −117.98 −135.97 −0.64 −135.95 −117.88 2.03 −118.04 −135.85 2.11 −136.02 −117.74 3.28 −118.23 −135.71 3.36 −136.21
R92 CH4 + ⋅O(3 P) →  1 H2CO + 1H2 −68.20 −2.91 −68.14 −68.03 −2.82 −67.97 −68.08 −0.15 −68.07 −67.91 −0.07 −67.91 −67.94 1.10 −68.11 −67.77 1.18 −67.95

Notes. The thermodynamic values were calculated at the CCSD(T)-F12/cc-pVTZ-F12 (black) and MP2/aug-cc-pVDZ (blue) levels of theory and basis set, corrected for ZPE. The considered temperature and pressure for calculations for the different regions were as following: region I - Tgas = 20 K and Pgas = 2.29 × 107 K cm−3, region II - Tgas = 80 K and Pgas = 7.06 × 107 K cm−3, and region III - Tgas = 150 K and Pgas = 6.08 × 108 K cm−3. The energy units of ΔH° and ΔG° are given in kcal mol−1 while for ΔS° are in cal mol−1 K−1. In gray we highlight reactions that were excluded for lack of detected reactants in that specific region (see text).

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