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Table A.1
Molecular species present in the simulation target after relaxation with numbers N ≥ 4.
| Sum formula | m (u) | Nrelax | Structure/remark |
|---|---|---|---|
| With C | |||
| CO | 28 | 68 | CO |
| CO2 | 44 | 99 | CO2 |
| CN | 26 | 5 | CN |
| CHNO | 43 | 14 | Cyanic acid * |
| CH2 | 14 | 11 | Methylene |
| CH2O | 30 | 535 | Formaldehyde |
| CH2O3 | 62 | 4 | H2CO3* |
| CH3O | 31 | 96 | Methanyl * |
| CH3O2 | 47 | 70 | OCH2-OH * |
| CH3O3 | 63 | 7 | O2-CH2-OH * |
| CH4O | 32 | 8 | Methanol * |
| CH4O2 | 48 | 351 | Methanediol * |
| CH5O2 | 49 | 11 | H2COH +H2O * |
| S and others | |||
| Cl | 35.5 | 1086 | Cl− ion |
| Na | 23.0 | 56 345 | Na+ ion |
| S | 32.1 | 14 | Lone S * |
| SO2 | 64.1 | 1370 | Sulfur dioxide |
| SO3 | 80.1 | 16 | Sulfite * |
| SO4 | 96.1 | 26 439 | Sulfate |
| HS | 33.1 | 32 | HS * |
| HSO4 | 97.1 | 37 | Protonated SO4* |
| H2S | 34.1 | 7 | Hydrogen sulfide |
| CNSO4 | 122.1 | 7 | SO4-CN * |
| CH2SO4 | 110.1 | 7 | SO4-CH2* |
| CH2SO5 | 126.1 | 54 | SO4-CH2O * |
| CH2S2O8 | 206.2 | 4 | SO4-CH2-SO4* |
| CH3SO5 | 127.1 | 90 | SO4-CH2-OH * |
| CH4SO5 | 128.1 | 6 | SO4-CH2-H2O * |
| With N | |||
| NH3 | 17 | 26 | Ammonia |
| With OH | |||
| H | 1 | 115 | Proton H+ * |
| OH | 17 | 133 | Hydroxyl OH− * |
| H2O | 18 | 270 453 | H2O |
| H3O | 19 | 432 | H3O+ * |
| O2 | 32 | 7637 | Oxygen molecules |
| O2H | 33 | 54 | Hydroperoxyl * |
| H2O2 | 34 | 296 | H2O2 |
| H3O2 | 35 | 5 | H2O+OH * |
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