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Home All issues Volume 656 (December 2021) A&A, 656 (2021) A148 Full HTML
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Table 5

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

R/id Reaction mechanism ΔH° ΔS° ΔG° ΔH° ΔS° ΔG°
R3 ⋅3CO + ⋅3H2 →1H2CO −328.12 −37.73 −327.63 −326.48 −37.56 −325.99
R4 ⋅3CO + 1H2 →1H2CO −136.29 −34.59 −135.83 −143.08 −34.49 −142.63
R5 1CO + ⋅3H2 →1H2CO −189.48 −35.29 −189.01 −180.88 −35.28 −180.41
R12 ⋅3CO + NH3 →1H2CO + ⋅3NH −42.38 −2.30 −42.35 −49.18 −2.18 −49.15
R17 ⋅CH + ⋅2OH →1H2CO −174.74 −66.96 −173.86 −177.95 −66.95 −177.07
R20 1CH2 + O(1D) →1H2CO −235.51 −37.68 −235.01 −257.62 −37.68 −257.12
R21 1CH2 + ⋅O(3P) →1H2CO −185.72 −39.87 −185.19 −189.68 −39.86 −189.16
R22 ⋅3CH2 + O(1D) →1H2CO −226.64 −39.13 −226.12 −242.17 −39.16 −241.65
R24 1CH2 + 1O2 →1H2CO + O(1D) −48.15 −0.77 −48.14 −34.62 −0.89 −34.61
R25 1CH2 + 1O2 →1H2CO + ⋅O(3P) −97.94 1.42 −97.96 −102.55 1.29 −102.57
R26 1CH2 + ⋅3O2 →1H2CO + O(1D) −19.02 −2.91 −18.98 −4.29 −2.99 −4.25
R27 1CH2 + ⋅3O2 →1H2CO + ⋅O(3P) −68.81 −0.73 −68.80 −72.22 −0.81 −72.21
R28 3CH2 + 3O2 →1H2CO + ⋅O(3P) −59.94 −2.18 −59.91 −56.77 −2.29 −56.74
R29 1CH2 + ⋅4OH →1H2CO + ⋅H −185.72 −9.67 −185.59 −189.66 −10.18 −189.52
R30 1CH2 + ⋅2OH →1H2CO + ⋅H −84.53 −3.36 −84.49 −95.09 −3.37 −95.05
R33 ⋅3CH2 + ⋅2OH →1H2CO + ⋅H −75.66 −4.81 −75.60 −79.64 −4.85 −79.57
R44 ⋅CH3 + O(1D) →1H2CO + ⋅H −117.80 −1.94 −117.78 −140.98 −1.93 −140.96
R45 ⋅CH3 + ⋅O(3P) →1H2CO + ⋅H −68.01 −4.13 −67.96 −73.05 −4.11 −72.99
R46 ⋅CH3 + ⋅4OH →1H2CO + 1H2 −171.03 −12.83 −170.87 −165.55 −13.26 −165.37
R48 ⋅CH3 + ⋅2OH →1H2CO + 1H2 −69.85 −6.52 −69.77 −70.98 −6.45 −70.90
R51 ⋅CH3 + ⋅3O2 →1H2CO + ⋅2OH −52.29 −1.50 −52.27 −50.18 −1.55 −50.16
R53 ⋅CH3 + 1O2 →1H2CO + ⋅2OH −81.42 0.65 −81.43 −80.51 0.55 −80.52
R71 ⋅CHO + ⋅H →1H2CO −86.49 −37.82 −85.99 −80.92 −37.83 −80.42
R73 ⋅CHO + ⋅4OH →1H2CO + ⋅O(3P) −86.48 −7.62 −86.38 −80.90 −8.15 −80.79
R82 ⋅CHO + ⋅CHO →1H2CO + 1CO −72.30 −4.60 −72.24 −71.84 −4.63 −71.78

Notes. The presented values were calculated at the CCSD(T)-F12/cc-pVTZ-F12 (black) and MP2/aug-cc-pVDZ (blue) levels of theory and basis set with corrected ZPE, at Tgas = 13.2 K and Pgas = 5.3 × 104 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.

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