* list of inorganic and single carbon chemical species. * ------------------------------------------------------- * VERSION OF spring 2020, NCAR * => group codes added * => SOME NAMES UPDATED to reflect species functionality * => new single-C species added for full a-pinene generation * ------------------------------------------------------- * * this file is read up to the keyword END. * Comment lines (* as first character) can be placed * anywhere in the file. * * The list is SORTED according to the formula of the * species (second column). If the second column does not * represent a "real formula", then lowercase must be used. * * The format of the line is fixed : the first 6 characters * are the code for the species. The "formula" starts at * position 10 and ends at position 100. Additional information * on the functional groups held by the species is given at position * 111 to 120. * * The formula is the "ID" of a given species. Therefore, formulae * for organic species must be given according to the rules that * are used in the program to set name (see program). The code * of the species is "free". Especially, the program counts the number * of "C" in formula, so don't use for example "CARBONMONOXIDE" as * a formula for CO. If a "usual formula" is not used in the second * column, it is best to use lowercase to avoid any confusion with * the characters "C","O","N","H" used to define atoms. Also avoid "c". * CH2OH2 CH2(OH)(OH) OO NO1000 CH2(OH)(ONO2) NO 2O1000 CH2(OH)(OO.) 2.O COHOOH CH2(OH)(OOH) HO 2H1000 CH2(OOH)(OO.) 2.H 4CH2OO CH2.(OO.) 4. CH2O CH2O D CH3O CH3(O.) 1. CH3OH CH3(OH) O V01000 CH3(ONO) V N01000 CH3(ONO2) N CH3O2 CH3(OO.) 2. CH3OOH CH3(OOH) H N01002 CH3(OONO2) N CH4 CH4 C DV1000 CHO(NO2) DV HCOOH CHO(OH) A ND1000 CHO(ONO2) ND HCOO2 CHO(OO.) 3.D HCOO2H CHO(OOH) G P01000 CHO(OONO2) P CO CO AO1000 CO(OH)(OH) AO AN1000 CO(OH)(ONO2) AN 2N1000 CO(ONO2)(OO.) 2.ND HN1000 CO(ONO2)(OOH) HND 2H1001 CO(OOH)(OO.) 2.HD CO2 CO2 H H H2 H2 H2O H2O H2O2 H2O2 HCL HXL HNO2 HNO2 HNO3 HNO3 HNO4 HNO4 HO HO HO2 HO2 MOD MOD MODO2 MODO2 MODOOH MODOOH N2O5 N2O5 NO NO NO2 NO2 NO3 NO3 O3P O O1D O* O2 O2 O3 O3 RO2 RO2 ROOH ROOH SO2 SO2 SULF sulf TRACER traser XH2O XH2O D XH3O XH3(O.) 1. XH3OH XH3(OH) O XH3O2 XH3(OO.) XH3OOH XH3(OOH) H XH4 XH4 C X01001 XH3(ONO2) N XCLOST xxlost YH2O YH2O YO YO END ************************************************************************************************************************ *ACTYN #ACTYN *API #API U *BPIN #BPIN *BALD #BALD DUUU *BENZ #BENZ UUU *BCOO2 #BCOO2 3.UUU *BNO2O #BNO2O 1.UUUN *BZO #BZO 1.UUU *CC6000 #CC6000 *CC7000 #CC7000 *CC0000 #CC0000 *CRES #CRES OUUU *DCB1 #DCB1 KK *DCB2 #DCB2 KK *DCB3 #DCB3 KK *ETBNZ #ETBNZ UUU *LIM #LIM UU *MXYL #MXYL UUU *NC3BZ #NC3BZ UUU *NPHE #NPHE UUUN *OXYL #OXYL UUU *PBZN #PBZN UUUP *PHEN #PHEN UUUO *PROD2 #PROD2 *PXYL #PXYL UUU *R2O2 #R2O2 *RO2N #RO2N 2.N *RO2R #RO2R *STYRN #STYRN UUUU *T123B #T123B UUU *T124B #T124B UUU *T135B #T135B UUU *TOL #TOL UUU *UC6000 #UC6000 *XC #XC *XN #XN N *(M) (M) - troe *4O1003 C(OH)(OH).(OO.) oo4.. *4O1004 C(OH)(ONO2).(OO.) on4.. *4O1005 C(OH)(OOH).(OO.) oh4.. *4O1006 C(OH)(OONO2).(OO.) on4.. *4N1003 C(ONO2)(ONO2).(OO.) nn4.. *4O1001 CH(OH).(OO.) o4.. *7O1002 CH(OH).(OO.)* o7.. *2N1002 CH(ONO2)(ONO2)(OO.) 2.nn *4N1002 CH(ONO2).(OO.) n4.. *7N1002 CH(ONO2).(OO.)* n7.. *4O1002 CH(OOH).(OO.) h4.. *7H1002 CH(OOH).(OO.)* h7.. *1O1001 CH2(OH)(O.) o1. *2O1001 CH2(OH)(OO.) o2. *1N1001 CH2(ONO2)(O.) n1. *2N1001 CH2(ONO2)(OO.) n2. *401001 CH2.(OO.) 4.. *701001 CH2.(OO.)* 7.. *NO102 CH(OH)(OH)(ONO2) noo *HN103 CH(OH)(ONO2)(OOH) hno *NO101 CH2(ONO2)(OH) no *N0102 CH3(O2NO2) n *HN101 CH2(ONO2)(OOH) nh *HO101 CH2(OOH)(OH) ho *OO101 CH2(OH)(OH) oo *AO101 CO(OH)(OH) oa *NA101 CO(OH)(ONO2) na *AH101 CO(OH)(OOH) ah *OP101 CO(OH)(OONO2) op *ND102 CO(ONO2)(ONO2) nnk *HN102 CO(ONO2)(OOH) hnk *4K1001 CO.(OO.) k4.. *CH3. CH3. 0. *CHO CHO 0.d *CH3 CH3 0. *FUR FUR k *HCO HCO 0.d *M2FUR M2FUR k *MAL MAL kk *MFUR MFUR k *N2 N2 *XACO3 acyl_rco3 *HV hv *XP2O2 prim_brch *XP1O2 prim_lin *XP3O2 prim_sub *XS2O2 sec_big *XS1O2 sec_c3 *XS3O2 sec_sub *XT2O2 ter_sub *XT1O2 ter_unsub END