| 1 | {cbm4.spc} |
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| 2 | |
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| 3 | #include atoms |
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| 4 | |
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| 5 | #DEFVAR |
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| 6 | NO = N + O ; {nitric oxide} |
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| 7 | NO2 = N + 2O ; {nitrogen dioxide} |
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| 8 | NO3 = N + 3O ; {nitrogen trioxide} |
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| 9 | N2O5 = 2N + 5O ; {dinitrogen pentoxide} |
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| 10 | HONO = H + 2O + N ; {nitrous acid} |
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| 11 | HNO3 = H + N + 3O ; { nitric acid } |
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| 12 | PNA = H + 4 O + N ; {HO2NO2 peroxynitric acid} |
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| 13 | O1D_CB4 = O ; {oxygen atomic first singlet state} |
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| 14 | O = O ; {oxygen atomic ground state (3P)} |
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| 15 | HO = O + H ; {hydroxyl radical} |
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| 16 | O3 = 3O ; {ozone} |
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| 17 | HO2 = H + 2O ; {perhydroxyl radical} |
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| 18 | H2O2 = 2H + 2O ; {hydrogen peroxide} |
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| 19 | HCHO = C + 2H + O ; {formalydehyde} |
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| 20 | ALD2 = IGNORE ; {high molecular weight aldehides} |
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| 21 | C2O3 = 2C + 3H + 3O ; {CH3CO(O)OO peroxyacyl radical} |
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| 22 | PAN = 2C + 3H + 5O + N ; {CH3C(O)OONO2, peroxyacyl nitrate} |
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| 23 | PAR = IGNORE ; {parafin carbon bond} |
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| 24 | ROR = IGNORE ; {secondary organic oxy radical} |
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| 25 | OLE = IGNORE ; {olefinic carbon bond} |
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| 26 | ETH = 2C + 4H ; {CH2=CH2 ethene} |
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| 27 | TOL = 7C + 8H ; {C6H5-CH3 toluene} |
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| 28 | CRES = IGNORE ; {cresol and h.m.w. phenols} |
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| 29 | TO2 = IGNORE ; {toluene-hydroxyl radical adduct} |
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| 30 | CRO = IGNORE ; {methylphenoxy radical} |
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| 31 | OPEN = IGNORE ; {h.m.w. aromatic oxidation ring fragment} |
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| 32 | XYL = 8C + 10H ; {C6H4-(CH3)2 xylene} |
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| 33 | MGLY = 3C + 4H + 2O ; {CH3C(O)C(O)H methylglyoxal} |
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| 34 | ISOP = IGNORE ; {isoprene} |
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| 35 | XO2 = IGNORE ; {NO-to-NO2 operation} |
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| 36 | XO2N = IGNORE ; {NO-to-nitrate operation} |
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| 37 | CO = C + O ; {carbon monoxide} |
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| 38 | #DEFFIX |
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| 39 | H2O = H + 2O ; {water} |
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| 40 | |
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