EDP Sciences logo
Subscriber Authentication Point
Search
Menu
Home All issues Volume 656 (December 2021) A&A, 656 (2021) A148 Full HTML
Free Access

Table 10

Thermodynamic function values of prequalified reactions with their inner transition state per astrophysical scenario (AS).

Submerged energy of intermediates(a)Inner TS energy of activation(b)Submerged TS energy(c)
AS/(R/id) Reaction ΔG° ΔH° ΔS° Δ‡G Δ‡H ΔG° ΔH°
kcal mol−1 eV kcal mol−1 eV cal mol−1 K−1 kcal mol−1 eV kcal mol−1 eV kcal mol−1 eV %d kcal mol−1 eV %(d)
DMC
R27 1CH2 + ⋅3O2→1H2CO + ⋅O(3P)   −39.47 −1.71 −45.01 −1.95 −55.42 3.77 0.16 3.82 0.17   −35.70 −1.55 90.46% −41.19 −1.79 91.51%
R28 ⋅3CH2 + ⋅3O2→1H2CO + ⋅O(3P) −30.45 −1.32 −36.14 −1.57 −56.87 3.77 0.16 3.82 0.17 −26.69 −1.16 87.63% −32.32 −1.40 89.43%
R30 1CH2 + ⋅2OH →1H2CO + ⋅H   −108.22 −4.69 −113.64 −4.93 −54.14 37.87 1.64 38.07 1.65   −70.35 −3.05 65.00% −75.56 −3.28 66.50%
R33 ⋅3CH2 + ⋅2OH →1H2CO + ⋅H −99.21 −4.30 −104.76 −4.54 −55.58 37.87 1.64 38.07 1.65 −61.33 −2.66 61.82% −66.69 −2.89 63.66%
R44 ⋅CH3 + O(1D) →1H2CO + ⋅H −132.98 −5.77 −137.84 −5.98 −48.53 22.38 0.97 22.44 0.97 −110.60 −4.80 83.17% −115.39 −5.00 83.72%
R45 ⋅CH3 + ⋅O(3P) →1H2CO + ⋅H −82.97 −3.60 −88.04 −3.82 −50.71 22.37 0.97 22.44 0.97 −60.60 −2.63 73.03% −65.60 −2.84 74.51%
R46 ⋅CH3 + ⋅4OH →1H2CO + 1H2 −185.35 −8.04 −191.73 −8.31 −63.71 90.01 3.90 90.00 3.90 −95.34 −4.13 51.44% −101.73 −4.41 53.06%
R53 ⋅CH3 + 1O2→1H2CO + ⋅2OH −55.09 −2.39 −60.04 −2.60 −33.02 44.13 1.91 44.02 1.91 −10.96 −0.48 19.90% −16.03 −0.69 26.69%
R82 ⋅CHO + ⋅CHO →1H2CO + 1CO −63.30 −2.74 −69.76 −3.02 −64.61 55.18 2.39 55.15 2.39 −8.11 −0.35 12.82% −14.61 −0.63 20.95%
DCDMC
R28 ⋅3CH2 + ⋅3O2→1H2CO + ⋅O(3P) −35.12 −1.52 −35.64 −1.55 −38.88 3.79 0.16 3.80 0.16 −31.33 −1.36 89.20% −31.84 −1.38 89.34%
R33 ⋅3CH2 + ⋅2OH →1H2CO + ⋅H −103.67 −4.50 −104.16 −4.52 −37.48 37.96 1.65 37.97 1.65 −65.71 −2.85 63.38% −66.20 −2.87 63.55%
R44 ⋅CH3 + O(1D) →1H2CO + ⋅H −136.95 −5.94 −137.40 −5.96 −34.40 22.42 0.97 22.43 0.97 −114.53 −4.97 83.63% −114.98 −4.99 83.68%
R45 ⋅CH3 + ⋅O(3P) →1H2CO + ⋅H −87.13 −3.78 −87.61 −3.80 −36.59 22.42 0.97 22.42 0.97 −64.71 −2.81 74.27% −65.19 −2.83 74.41%
R53 ⋅CH3 + 1O2→1H2CO + ⋅2OH −58.91 −2.56 −59.39 −2.58 −36.55 44.08 1.91 44.08 1.91 −14.83 −0.64 25.14% −15.31 −0.66 25.74%
CELMP region I
R27 1CH2 + ⋅3O2→1H2CO + ⋅O(3P)   −43.98 −1.91 −44.55 −1.93 −28.26 3.79 0.16 3.80 0.16   −40.19 −1.74 91.38% −40.75 −1.77 91.48%
R28 ⋅3CH2 + ⋅3O2→1H2CO + ⋅O(3P) −35.08 −1.52 −35.68 −1.55 −29.71 3.79 0.16 3.80 0.16 −31.29 −1.36 89.19% −31.88 −1.38 89.36%
R30 1CH2 + ⋅2OH →1H2CO + ⋅H   −112.54 −4.88 −113.08 −4.90 −26.86 37.96 1.65 37.97 1.65   −74.58 −3.23 66.27% −75.12 −3.26 66.43%
R33 ⋅3CH2 + ⋅2OH →1H2CO + ⋅H −103.64 −4.49 −104.21 −4.52 −28.31 37.96 1.65 37.97 1.65 −65.68 −2.85 63.37% −66.24 −2.87 63.57%
region II
R33 ⋅3CH2 + ⋅2OH →1H2CO + ⋅H −101.77 −4.41 −104.63 −4.54 −35.71 37.91 1.64 38.04 1.65 −63.86 −2.77 62.75% −66.59 −2.89 63.65%
R44 ⋅CH3 + O(1D) →1H2CO + ⋅H −135.41 −5.87 −137.74 −5.97 −29.06 22.39 0.97 22.43 0.97 −113.02 −4.90 83.46% −115.30 −5.00 83.71%
R45 ⋅CH3 + ⋅O(3P) →1H2CO + ⋅H −85.44 −3.70 −87.94 −3.81 −31.24 22.39 0.97 22.43 0.97 −63.06 −2.73 73.80% −65.52 −2.84 74.50%
R46 ⋅CH3 + ⋅4OH →1H2CO + 1H2 −188.08 −8.16 −191.56 −8.31 −43.49 90.01 3.90 90.01 3.90 −98.07 −4.25 52.14% −101.55 −4.40 53.01%
R92 ⋅O(3P) + CH4 → 1H2CO + 1H2 −85.05 −3.69 −87.38 −3.79 −29.22 88.18 3.82 88.19 3.82 3.14 0.14 −3.69% 0.81 0.04 −0.93%
region III
R30 1 CH2  + ⋅ 2OH → 1H2CO + ⋅H   −108.84 −4.72 −113.96 −4.94 −34.14 37.76 1.64 38.15 1.65   −71.08 −3.08 65.31% −75.81 −3.29 66.52%
R31 1 CH2 + CO2 → 1H2CO+ 1CO   −42.50 −1.84 −48.27 −2.09 −38.44 27.39 1.19 27.52 1.19   −15.11 −0.66 35.56% −20.75 −0.90 42.99%
R45 ⋅CH3 + ⋅O(3 P) → 1H2CO + ⋅H −83.78 −3.63 −88.30 −3.83 −30.16 22.33 0.97 22.51 0.98 −61.45 −2.66 73.35% −65.79 −2.85 74.51%
R46 ⋅CH3 + ⋅ 4OH → 1H2CO + 1H2 −185.47 −8.04 −192.13 −8.33 −44.40 90.03 3.90 89.96 3.90 −95.45 −4.14 51.46% −102.18 −4.43 53.18%
R92 ⋅O(3 P) + CH4  →  1 H2CO + 1H2 −83.53 −3.62 −87.71 −3.80 −27.90 88.18 3.82 88.18 3.82 4.65 0.20 −5.57% 0.46 0.02 −0.53%
                                       

Notes. The presented values were calculated by the CCSD(T)-F12/cc-pVTZ-F12 level of theory and basis set and include ZPE corrections. (a) Submerged energy of intermediates with respect to the reactants energy. (b)Energy of activation from the respective submerged intermediate energy. (c) Value of the TS submerged energy with respect to the reactants energy. (d)Relative submersion (c/a) in percent.

Current usage metrics show cumulative count of Article Views (full-text article views including HTML views, PDF and ePub downloads, according to the available data) and Abstracts Views on Vision4Press platform.

Data correspond to usage on the plateform after 2015. The current usage metrics is available 48-96 hours after online publication and is updated daily on week days.

Initial download of the metrics may take a while.