* List of the 'constrained' VOC + OH reactions * --------------------------------------------- * * this file is read up to the keyword END. * Comment line (* as first character) can be placed * everywhere in the file, EXCEPT BETWEEN A GIVEN * BLOCK OF DATA. * * for each VOC, format of the file is : * - first line = chemical formula of the VOC considered + number * of different compounds (i.e line to be read) that * are produced by the reaction. * - following lines = yield + chemical formula of the major * product + name of the coproducts (6 * character). The number of coproduct allowed * must not exceed mcp (see general.h). A * single " " be given between ':' or '+' and * the species. * For each VOC, the sum of the various yields must be 1. * ***************************************************************** * * Orlando and Tyndall IJCK 2001 CHOCHO : 2 0.70 : CHO. + CO 0.30 : CHOCO. * * SAPRC 99 CH3-O-CH2-O-CH3 : 2 0.67 : CH3-O-CH2-O-CH2(.) 0.33 : CH3-O-CH(.)-O-CH3 * * SAPRC 99 CH3CO-O-CH3 : 1 1.00 : CH3CO-O-CH2(.) * * Grussdorf 1994 (Ber. Bunsenges. Phys. Chem. 98, 546-553) [product = CH2(OH).] CdH2=CdO : 1 1.00 : CH2O + CO * * a-pinene : Peeters et al. 2001 C12HCH2CH(C1(CH3)CH3)CH2CdH=Cd2CH3 : 6 0.09 : C12HCH2CH(C1(CH3)CH3)CdH=CdHC2(OO.)CH3 0.01 : CH3C1(CH3)CH(CH2C12H)CH2CH(OO.)Cd2=CdH2 0.02 : C12HCH2CH(C1(CH2(OO.))CH3)CH2CdH=Cd2CH3 0.22 : C12HCH2CH(C1(CH3)CH3)CH2CH(OH)C2(OO.)CH3 0.44 : C12HCH2CH(C1(CH3)CH3)CH2CH(OO.)C2(OH)CH3 0.22 : C1H2CH(OH)Cd(CH3)=CdHCH2C1HC(OO.)(CH3)CH3 * * Isoprene + OH; Paulot 2009 (Atmos. Chem. Phys. 9, 1479-1501) Figure 1. * specify peroxy radical products to avoid activating delocalisation routine! CH3Cd(=CdH2)CdH=CdH2 : 6 0.02 : CdH2=CdHC(OH)(CH3)CH2(OO.) 0.05 : CH3Cd(=CdH2)CH(OH)CH2(OO.) 0.41 : CH3C(OO.)(CH2(OH))CdH=CdH2 0.23 : CH2(OH)CH(OO.)Cd(CH3)=CdH2 0.15 : CH3Cd(CH2(OH))=CdHCH2(OO.) 0.14 : CH2(OH)CdH=Cd(CH3)CH2(OO.) * * Isoprene +OH (reduced mechanism version): *CH3Cd(=CdH2)CdH=CdH2 : 4 *0.46 : CH3C(OO.)(CH2(OH))CdH=CdH2 *0.25 : CH2(OH)CH(OO.)Cd(CH3)=CdH2 *0.15 : CH3Cd(CH2(OH))=CdHCH2(OO.) *0.14 : CH2(OH)CdH=Cd(CH3)CH2(OO.) * * Isoprene MCM 3.3 *CH3Cd(=CdH2)CdH=CdH2 : 5 *0.56 : CH2(OO.)CdH=Cd(CH3)CH2(OH) *0.022 : CH2(OO.)CH(OH)Cd(CH3)=CdH2 *0.02 : CH3Cd(=CdH2)CH2CHO + HO2 *0.042 : CH3COCH2CdH=CdH2 *0.356 : CH2(OO.)Cd(CH3)=CdHCH2(OH) END ===============================================================