* RCO2 forced reaction, products and their associated rate constant * ---------------------------------------------------------- * * this file is read up to the keyword END. * Comment line (* as first character) can be placed * everywhere in the file. * * - first column : gives the formula of the species (must start at the * character of the line * - second column : gives the formula of 2nd reactant * - third and fourth columns : stochiometric coefficient and first product * - 5th and 6th columns : stochiometric coefficient and second product * - 7th and 8th columns : stochiometric coefficient and third product * - 9th column : arrhenius coefficient for the reaction * A 'space * character' must be inserted between '|' and the beginning of the * formula * if no product, let 1 or any value for the associated stochimetric coefficient, no '-' * for inorganic species, put the gecko name without the 'G' : e.g. HO, NO, NO2, O3 ... * for reaction with others peroxy, the second reactant must be MEPERO, PERO1, PERO3, etc. ************************************************************************************* *************************************************************************************************** * April 2015, Renee * Alpha-pinene system * Adding additional isomerization reactions of peroxy radical * to generate acids observed in Ma 2008 (pinic, norpinalic, * 4-OH-pinalic-3-acid, norpinalic, and norpinic acid) * Pathways proposed in Jenkin 2000 and Ma 2008, preliminary ************************************************************************************************ CHOCH2C1HCH2CH(CO(OO.))C1(CH3)CH3 | HO2 | 0.96 | CH3C1(CH3)CH(CO(OOH))CH2C1HCH2CHO | 0.80 | CH3C1(CH3)CH(OO.)CH2C1HCH2CHO | 0.80 | HO | 0.320E-12 0.0 -925. CHOCH2C1HCH2CH(CO(OO.))C1(CH3)CH3 | HO2 | 0.80 | CO2 | 0.24 | CH3C1(CH3)CH(CO(OH))CH2C1HCH2CHO | 0.24 | O3 | 0.320E-12 0.0 -925. CHOCH2C1HCH2CH(CO(OO.))C1(CH3)CH3 | NO | 1.0 | CH3C1(CH3)CH(OO.)CH2C1HCH2CHO | 1.0 | NO2 | 1.0 | CO2 | 0.810E-11 0.0 -270. CHOCH2C1HCH2CH(CO(OO.))C1(CH3)CH3 | NO2 | 1.0 | CH3C1(CH3)CH(CO(OONO2))CH2C1HCH2CHO | 1.0 | - | 1.0 | - | 0.330E-08 -1.0 0. CHOCH2C1HCH2CH(CO(OO.))C1(CH3)CH3 | NO3 | 1.0 | CH3C1(CH3)CH(OO.)CH2C1HCH2CHO | 1.0 | NO2 | 1.0 | CO2 | 0.500E-11 0.0 0. CHOCH2C1HCH2CH(CO(OO.))C1(CH3)CH3 | MEPERO | 0.28 | CH3C1(CH3)CH(OO.)CH2C1HCH2CHO | 0.62 | CH3C1(CH3)CH(CO(OH))CH2C1HCH2CHO | 0.28 | CO2 | 0.050E-10 0.0 0. CHOCH2C1HCH2CH(CO(OO.))C1(CH3)CH3 | MEPERO | 1.04 | CH3C1(CH3)CH(CO(OH))CH2C1HCH2CO(OO.) | 0.04 | CH3C1(CH3)CH(CO(OH))CH2C1HCH(OO.)CHO | 1.0 | - | 0.050E-10 0.0 0. CHOCH2C1HCH2CH(CO(OO.))C1(CH3)CH3 | PERO1 | 0.32 | CH3C1(CH3)CH(OO.)CH2C1HCH2CHO | 0.4 | CH3C1(CH3)CH(CO(OH))CH2C1HCH2CHO | 0.32 | CO2 | 0.050E-10 0.0 0. CHOCH2C1HCH2CH(CO(OO.))C1(CH3)CH3 | PERO1 | 1.24 | CH3C1(CH3)CH(CO(OH))CH2C1HCH2CO(OO.) | 0.04 | CH3C1(CH3)CH(CO(OH))CH2C1HCH(OO.)CHO | 1.0 | - | 0.050E-10 0.0 0. CHOCH2C1HCH2CH(CO(OO.))C1(CH3)CH3 | PERO2 | 0.3 | CH3C1(CH3)CH(OO.)CH2C1HCH2CHO | 0.5 | CH3C1(CH3)CH(CO(OH))CH2C1HCH2CHO | 0.3 | CO2 | 0.050E-10 0.0 0. CHOCH2C1HCH2CH(CO(OO.))C1(CH3)CH3 | PERO2 | 1.16 | CH3C1(CH3)CH(CO(OH))CH2C1HCH2CO(OO.) | 0.04 | CH3C1(CH3)CH(CO(OH))CH2C1HCH(OO.)CHO | 1.0 | - | 0.050E-10 0.0 0. CHOCH2C1HCH2CH(CO(OO.))C1(CH3)CH3 | PERO3 | 0.32 | CH3C1(CH3)CH(OO.)CH2C1HCH2CHO | 0.4 | CH3C1(CH3)CH(CO(OH))CH2C1HCH2CHO | 0.32 | CO2 | 0.050E-10 0.0 0. CHOCH2C1HCH2CH(CO(OO.))C1(CH3)CH3 | PERO3 | 1.24 | CH3C1(CH3)CH(CO(OH))CH2C1HCH2CO(OO.) | 0.04 | CH3C1(CH3)CH(CO(OH))CH2C1HCH(OO.)CHO | 1.0 | - | 0.050E-10 0.0 0. CHOCH2C1HCH2CH(CO(OO.))C1(CH3)CH3 | PERO5 | 0.26 | CH3C1(CH3)CH(OO.)CH2C1HCH2CHO | 0.7 | CH3C1(CH3)CH(CO(OH))CH2C1HCH2CHO | 0.26 | CO2 | 0.050E-10 0.0 0. CHOCH2C1HCH2CH(CO(OO.))C1(CH3)CH3 | PERO5 | 1.0 | CH3C1(CH3)CH(CO(OH))CH2C1HCH2CO(OO.) | 0.04 | CH3C1(CH3)CH(CO(OH))CH2C1HCH(OO.)CHO | 1.0 | - | 0.050E-10 0.0 0. CHOCH2C1HCH2CH(CO(OO.))C1(CH3)CH3 | PERO6 | 0.26 | CH3C1(CH3)CH(OO.)CH2C1HCH2CHO | 0.7 | CH3C1(CH3)CH(CO(OH))CH2C1HCH2CHO | 0.26 | CO2 | 0.050E-10 0.0 0. CHOCH2C1HCH2CH(CO(OO.))C1(CH3)CH3 | PERO6 | 1.0 | CH3C1(CH3)CH(CO(OH))CH2C1HCH2CO(OO.) | 0.04 | CH3C1(CH3)CH(CO(OH))CH2C1HCH(OO.)CHO | 1.0 | - | 0.050E-10 0.0 0. CHOCH2C1HCH2CH(CO(OO.))C1(CH3)CH3 | PERO9 | 0.4 | CH3C1(CH3)CH(OO.)CH2C1HCH2CHO | 0.4 | CO2 | 1.54 | CH3C1(CH3)CH(CO(OH))CH2C1HCH2CO(OO.) | 0.250E-11 0.0 -500. CHOCH2C1HCH2CH(CO(OO.))C1(CH3)CH3 | PERO9 | 0.06 | CH3C1(CH3)CH(CO(OH))CH2C1HCH(OO.)CHO | 1.0 | - | 1.0 | - | 0.250E-11 0.0 -500. END