| 1 | #include atoms |
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| 2 | |
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| 3 | #DEFVAR |
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| 4 | NO = N + O ; {nitric oxide} |
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| 5 | NO2 = N + 2O ; {nitrogen dioxide} |
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| 6 | NO3 = N + 3O ; {nitrogen trioxide} |
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| 7 | N2O5 = 2N + 5O ; {dinitrogen pentoxide} |
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| 8 | HONO = H + 2O + N ; {nitrous acid} |
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| 9 | HNO3 = H + N + 3O ; { nitric acid } |
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| 10 | PNA = H + 4 O + N ; {HO2NO2 peroxynitric acid} |
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| 11 | O1D = O ; {oxygen atomic first singlet state} |
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| 12 | O = O ; {oxygen atomic ground state (3P)} |
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| 13 | OH = O + H ; {hydroxyl radical} |
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| 14 | O3 = 3O ; {ozone} |
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| 15 | HO2 = H + 2O ; {perhydroxyl radical} |
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| 16 | H2O2 = 2H + 2O ; {hydrogen peroxide} |
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| 17 | HCHO = C + 2H + O ; {formalydehyde} |
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| 18 | ALD2 = IGNORE ; {high molecular weight aldehides} |
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| 19 | C2O3 = 2C + 3H + 3O ; {CH3CO(O)OO peroxyacyl radical} |
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| 20 | PAN = 2C + 3H + 5O + N ; {CH3C(O)OONO2, peroxyacyl nitrate} |
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| 21 | PAR = IGNORE ; {parafin carbon bond} |
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| 22 | ROR = IGNORE ; {secondary organic oxy radical} |
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| 23 | OLE = IGNORE ; {olefinic carbon bond} |
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| 24 | ETH = 2C + 4H ; {CH2=CH2 ethene} |
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| 25 | TOL = 7C + 8H ; {C6H5-CH3 toluene} |
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| 26 | CRES = IGNORE ; {cresol and h.m.w. phenols} |
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| 27 | TO2 = IGNORE ; {toluene-hydroxyl radical adduct} |
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| 28 | CRO = IGNORE ; {methylphenoxy radical} |
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| 29 | OPEN = IGNORE ; {h.m.w. aromatic oxidation ring fragment} |
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| 30 | XYL = 8C + 10H ; {C6H4-(CH3)2 xylene} |
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| 31 | MGLY = 3C + 4H + 2O ; {CH3C(O)C(O)H methylglyoxal} |
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| 32 | ISOP = IGNORE ; {isoprene} |
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| 33 | XO2 = IGNORE ; {NO-to-NO2 operation} |
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| 34 | XO2N = IGNORE ; {NO-to-nitrate operation} |
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| 35 | CO = C + O ; {carbon monoxide} |
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| 36 | HNO2 = H + N + 2O ; |
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| 37 | ROOH = IGNORE ; |
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| 38 | SO2 = S + 2O ; |
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| 39 | NH3 = N + 3H ; |
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| 40 | CH3O2 = C + 3H + 2O ; |
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| 41 | CH3O = C + 3H + O ; |
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| 42 | CH3OOH = 4H + C + 2O ; |
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| 43 | CH3OH = 4H + C + O ; |
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| 44 | HCOOH = 2H + C + 2O ; |
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| 45 | |
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| 46 | |
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| 47 | HCHOaq = IGNORE ; |
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| 48 | HMSAaq = IGNORE ; |
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| 49 | OHMINaq = IGNORE ; |
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| 50 | SO32MINaq = IGNORE ; |
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| 51 | CH3O2aq = IGNORE ; |
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| 52 | O2MINaq = IGNORE ; |
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| 53 | O3aq = IGNORE ; |
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| 54 | HSO3MINaq = IGNORE ; |
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| 55 | SO42MINaq = IGNORE ; |
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| 56 | HPLUSaq = IGNORE ; |
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| 57 | H2O2aq = IGNORE ; |
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| 58 | HO2aq = IGNORE ; |
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| 59 | OHaq = IGNORE ; |
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| 60 | CH3O2Haq = IGNORE ; |
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| 61 | CUPLUSaq = IGNORE ; |
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| 62 | CU2PLUSaq = IGNORE ; |
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| 63 | FE2PLUSaq = IGNORE ; |
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| 64 | FE3PLUSaq = IGNORE ; |
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| 65 | HCOOHaq = IGNORE ; |
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| 66 | HNO3aq = IGNORE ; |
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| 67 | NO3aq = IGNORE ; |
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| 68 | HCOOMINaq = IGNORE ; |
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| 69 | SO2aq = IGNORE ; |
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| 70 | NH3aq = IGNORE ; |
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| 71 | NH4aq = IGNORE ; |
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| 72 | NO3MINaq = IGNORE ; |
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| 73 | HCO3MINaq = IGNORE ; |
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| 74 | CO32MINUSaq = IGNORE ; |
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| 75 | H2CO3aq = IGNORE ; |
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| 76 | |
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| 77 | |
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| 78 | #DEFFIX |
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| 79 | H2O = H + 2O ; {water} |
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| 80 | CO2aq = C + 2O ; |
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| 81 | H2Oaq = H + 2O ; {water} |
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| 82 | H2 = 2H ; {molecular hydrogen} |
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| 83 | O2 = 2O ; {molecular oxygen} |
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| 84 | N2 = 2N ; {molecular nitrogen} |
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| 85 | CH4 = C + 4H ; {methane} |
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| 86 | CO2 = C + 2O ; {carbon dioxide} |
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| 87 | M = IGNORE ; {third body} |
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