########################################################
# Melchior Mechanism: Adjusted from Hov et al (1985)   #
# by M. Lattuati, M. Beekmann (Service d'Aeronomie,    #
# CNRS, Paris, France) (Lattuati, 1997), simplified    #
# and updated by M. Beekmann and R. Vautard            #
# Last modification: February 1998                     #
# code recu du LMD pour stage C. Derognat Juin 1998    #
# version Reduce1_melchior13                           #
# Novembre 98                                          #  
# a partir de _melchior 12                             #
# ajout reactions de alpha-pinene                      #
# MVKO2 recombination recations corrected, before = 0  #
########################################################

#############################
#    Inorganic chemistry    #
#############################

O3+NO->NO2                k(T)=Aexp(-B/T),A=1.8e-12,B=1370
O3+NO2->NO3               k(T)=Aexp(-B/T),A=1.2e-13,B=2450
O3+OH->HO2                k(T)=Aexp(-B/T),A=1.9e-12,B=1000
O3+HO2->OH                k(T)=Aexp(-B/T),A=1.4e-14,B=600
NO+HO2->OH+NO2            k(T)=Aexp(-B/T),A=3.7e-12,B=-240
NO2+OH+M->HNO3            k(T,M)=mtroe(3.4e-30,0,3.2,4.77e-11,0,1.4,0.30)
HO2+OH->H2O               k(T)=Aexp(-B/T),A=4.8e-11,B=-250
H2O2+OH->HO2              k(T)=Aexp(-B/T),A=2.9e-12,B=160
HNO3+OH->NO3              k(T)=Aexp(-B/T),A=5.5e-15,B=-985
CO+OH->HO2+CO2            k(T)=Aexp(-B/T)(300/T)**N,A=2e-13,B=0,N=1
HO2+HO2->H2O2             k(T)=Aexp(-B/T),A=2.2e-13,B=-740
HO2+HO2+H2O->H2O2         k(T)=Aexp(-B/T),A=4.52e-34,B=-2827

NO3+HO2->NO2+OH           k=4e-12
NO3+H2O2->HNO3+HO2        k=2e-15
NO3+NO->2*NO2             k(T)=Aexp(-B/T),A=1.8e-11,B=-110
NO2+NO3->NO+NO2           k(T)=Aexp(-B/T),A=4.5e-14,B=1260

NO2+NO3+M->N2O5           k(T,M)=troe(2.7e-30,0,3.4,2e-12,0,-0.2,0.33)
N2O5+M->NO3+NO2           k(T,M)=troe(1e-3,11000,3.5,9.7e14,11080,-0.1,0.33)
N2O5+H2O->2*HNO3          k=2.6e-22
N2O5+H2O+H2O->2*HNO3      k=2e-39

NO+OH+M->HONO             k(T,M)=troe(7.e-30,0,2.6,1.5e-11,0,0.5,0.6)
HONO+OH->NO2              k(T)=Aexp(-B/T),A=1.8e-11,B=390

#################
# SOx chemistry #
#################

SO2+CH3O2->H2SO4+HCHO+HO2 k=4e-17
SO2+OH+M->H2SO4+HO2       k(T,M)=troe(4e-31,0,3.3,2e-12,0,0,0.45)

#################################
# Operateur des COV biogeniques #
#################################

obio+NO->0.86*NO2+0.78*HO2+0.14*ISNI  k(T)=Aexp(-B/T),A=1.6e-11,B=180
obio+HO2->obioH                       k(T)=Aexp(-B/T),A=2.7e-13,B=-1000
obio+NO3->NO2+HO2                     k=1.2e-12
CH3O2+obio->0.8*HO2+0.5*HCHO          k(T)=Aexp(-B/T),A=2.44e-11,B=223
CH3COO+obio->0.5*HCHO+1.5*HO2+0.7*CO2 k(T)=Aexp(-B/T),A=1.18e-11,B=127
obioH+OH->OH                          k=8e-11
obioH->OH+HO2                         J(Z)=photorate

##################
# Operateur oRO2 #
##################


oRO2+NO->NO2+HO2                         k=4e-12
oRO2+HO2->oROOH                          k(T)=Aexp(-B/T),A=2.7e-13,B=-1000
oRO2+oRO2->1.3*HO2                       k=6.4e-14
oRO2+NO3->NO2+HO2                        k=1.2e-12
CH3O2+oRO2->0.65*HCHO+0.8*HO2+0.35*CH3OH k(T)=Aexp(-B/T),A=1.5e-13,B=-220
CH3COO+oRO2->0.8*CH3O2+0.8*CO2+0.8*HO2   k(T)=Aexp(-B/T),A=8.6e-13,B=-260
oROOH+OH->0.8*OH+0.2*oRO2                k(T)=Aexp(-B/T),A=4.35e-12,B=-455

#################
# Operateur PAN #
#################

MAC+OH->0.5*CH3COE+0.5*CO2+0.5*oPAN                     k(T)=Aexp(-B/T),A=1.86e-11,B=-175
MEMALD->0.5*MVK+0.5*MALEIC+0.5*oPAN+0.5*HCHO+0.5*HO2    J(Z)=photorate

oPAN+NO->NO2+HO2               k=1.4e-11
oPAN+NO3->NO2+HO2              k=4e-12
oPAN+HO2->PANH                 k(T)=Aexp(-B/T),A=2.7e-13,B=-1000
PANH+OH->0.2*oPAN              k=1.64e-11
PANH->OH+HO2                   J(Z)=photorate

oPAN+CH3O2->HCHO+0.5*HO2       k(T)=Aexp(-B/T),A=7.9e-12,B=-140
oPAN+CH3COO->CH3O2+CO2+HO2     k(T)=Aexp(-B/T),A=5.6e-12,B=-530

oPAN+NO2+M->toPAN              k(T,M)=troe(2.7e-28,0,7.1,1.2e-11,0,0.9,0.3)
toPAN+M->oPAN+NO2              k(T,M)=troe(4.9e-3,12100,0,5.4e16,13830,0,0.3)
toPAN+OH->NO3+CO2              k(T)=Aexp(-B/T),A=3.25e-13,B=-500

#####################
# Operateur Nitrate #
#####################

C2H4+NO3->0.5*CARNIT+HCHO+oRN1                                       k=2e-16
C3H6+NO3->0.5*CARNIT+1.5*HCHO+0.5*CH3CHO+0.5*HO2+oRN1                k=9.45e-15
APINEN+NO3->CH3CHO+CH3COE+oRN1                                       k(T)=Aexp(-B/T),A=1.19e-12,B=490
ISNI+OH->oRN1+0.95*CH3CHO+0.475*CH3COE+0.475*MGLYOX+0.05*ISNI+0.05*HO2        k=3.4e-11
C5H8+NO3->oRN1+0.85*ISNI+0.1*MAC+0.05*MVK+0.15*HCHO+0.8*HO2                   k=7.8e-13

oRN1+NO->1.5*NO2                 k=4e-11
oRN1+NO3->1.5*NO2                k=1.2e-12
oRN1+HO2->X                      k(T)=Aexp(-B/T),A=2.7e-13,B=-1000

########################################
#      OH attack to hydrocarbons       #
########################################

CH4+OH->CH3O2             k(T)=Aexp(-B/T),A=2.3e-12,B=1765
C2H6+OH->CH3CHO+oRO2      k(T)=Aexp(-B/T),A=7.9e-12,B=1030
NC4H10+OH->0.9*CH3COE+0.1*CH3CHO+0.1*CH3COO+0.9*oRO2         k(T)=Aexp(-B/T)(300/T)**N,A=1.36e-12,B=-190,N=-2
C2H4+OH+M->2*HCHO+oRO2                           k(T,M)=troe(7e-29,0,3.1,9e-12,0,0,0.7)
C3H6+OH+M->HCHO+CH3CHO+oRO2                      k(T,M)=troe(8e-27,0,3.5,3e-11,0,0,0.5)
OXYL+OH->MEMALD+MGLYOX+oRO2                      k=1.37e-11
C5H8+OH->0.32*MAC+0.42*MVK+0.74*HCHO+obio      k(T)=Aexp(-B/T),A=2.55e-11,B=-410
APINEN+OH->0.8*CH3CHO+0.8*CH3COE+obio          k(T)=Aexp(-B/T),A=1.21e-11,B=-444

##################################################
#      OH attack to carbonyls and peroxides      #
##################################################

HCHO+OH->CO+HO2                k(T)=Aexp(-B/T),A=8.6e-12,B=-20
CH3CHO+OH->CH3COO              k(T)=Aexp(-B/T),A=5.6e-12,B=-310
MEMALD+OH->GLYOX+MGLYOX+oRO2   k=5.6e-11
CH3COE+OH->CH3COY+oRO2         k(T)=Aexp(-B/T)(300/T)**N,A=2.92e-13,B=-414,N=-2
GLYOX+OH->2*CO+HO2             k=1.1e-11
MGLYOX+OH->CH3COO+CO           k=1.5e-11
MVK+OH->0.266*MGLYOX+0.266*HCHO+0.684*CH3CHO+0.684*CH3COO+0.05*ISNI+0.95*oRO2  k(T)=Aexp(-B/T),A=4.1e-12,B=-453
CH3O2H+OH->CH3O2               k(T)=Aexp(-B/T),A=1.9e-12,B=-190
PPA+OH->CH3COO                 k(T)=Aexp(-B/T),A=1.9e-12,B=-190
CH3O2H+OH->HCHO+OH             k(T)=Aexp(-B/T),A=1.e-12,B=-190

########################################################
#      NO3 attack to hydrocarbons and aldehydes        #
########################################################

HCHO+NO3->CO+HNO3+HO2      k=5.8e-16
CH3CHO+NO3->CH3COO+HNO3    k=2.8e-15

CH3O2+NO3->HCHO+HO2+NO2          k=1.2e-12
CH3COO+NO3->CH3O2+NO2+CO2        k=4e-12

########################################################
#      O3 attack to unsaturated hydrocarbons           #
########################################################

C2H4+O3->HCHO+0.12*HO2+0.13*H2+0.44*CO                                            k(T)=Aexp(-B/T),A=9.1e-15,B=2580
C3H6+O3->0.53*HCHO+0.5*CH3CHO+0.31*CH3O2+0.28*HO2+0.15*OH+0.065*H2+0.4*CO+0.7*CH4 k(T)=Aexp(-B/T),A=5.5e-15,B=1880
C5H8+O3->0.67*MAC+0.26*MVK+0.55*OH+0.07*C3H6+0.8*HCHO+0.06*HO2+0.05*CO+0.3*O3     k(T)=Aexp(-B/T),A=1.2e-14,B=2013
MAC+O3->0.8*MGLYOX+0.7*HCHO+0.215*OH+0.275*HO2+0.2*CO+0.2*O3                      k(T)=Aexp(-B/T),A=5.3e-15,B=2520
MVK+O3->0.82*MGLYOX+0.8*HCHO+0.04*CH3CHO+0.08*OH+0.06*HO2+0.05*CO+0.2*O3          k(T)=Aexp(-B/T),A=4.3e-15,B=2016
APINEN+O3->1.27*CH3CHO+0.53*CH3COE+0.14*CO+0.62*oRO2+0.42*HCHO+0.85*OH+0.1*HO2   k(T)=Aexp(-B/T),A=1.0e-15,B=736

#########################################
#      organic radical conversion       #
#########################################

CH3O2+NO->HCHO+NO2+HO2          k(T)=Aexp(-B/T),A=4.2e-12,B=-180
CH3COO+NO->CH3O2+NO2+CO2        k=2e-11

############################################
#      organic radical recombination       #
############################################

CH3O2+HO2->CH3O2H            k(T)=Aexp(-B/T),A=4.1e-13,B=-790
CH3COO+HO2->0.67*PPA+0.33*O3 k(T)=Aexp(-B/T),A=4.3e-13,B=-1040

CH3O2+CH3O2->1.35*HCHO+0.7*HO2  k(T)=Aexp(-B/T),A=1.13e-13,B=-356
CH3COO+CH3O2->0.5*CH3O2+0.5*CO2+HCHO+0.5*HO2 k(T)=Aexp(-B/T),A=3.34e-12,B=-400

CH3COO+CH3COO->2.*CH3O2+2.*CO2            k(T)=Aexp(-B/T),A=2.8e-12,B=-530

##############################################
#      organic nitrates and pernitrates      #
##############################################


CH3COO+NO2+M->PAN     k(T,M)=troe(2.7e-28,0,7.1,1.2e-11,0,0.9,0.3)
PAN+M->CH3COO+NO2     k(T,M)=troe(4.9e-3,12100,0,5.4e16,13830,0,0.3)
PAN+OH->HCHO+NO3+CO2  k(T)=Aexp(-B/T),A=9.5e-13,B=650

CARNIT+OH->CH3CHO+CO+NO2  k(T)=Aexp(-B/T),A=5.6e-12,B=-310

##############################
#    photolytic reactions    #
##############################

O3->2*OH                                                       J(T,Z,H2O)=photorate
NO2->NO+O3                                                     J(Z)=photorate
NO3->NO2+O3                                                    J(Z)=photorate
H2O2->2*OH                                                     J(Z)=photorate
HNO3->NO2+OH                                                   J(Z)=photorate
HCHO->CO+2*HO2                                                 J(Z)=photorate
HCHO->CO+H2                                                    J(Z)=photorate
CH3CHO->CH3O2+HO2+CO                                           J(Z)=photorate
CH3COY->2*CH3COO                                               J(Z)=photorate
MGLYOX->CH3COO+HO2+CO                                          J(Z)=photorate
GLYOX->0.6*HO2+2*CO+1.4*H2                                     J(Z)=photorate
NO3->NO                                                        J(Z)=photorate
N2O5->NO2+NO3                                                  J(Z)=photorate
CH3O2H->HCHO+OH+HO2                                            J(Z)=photorate
PPA->CH3O2+CO2+OH                                              J(Z)=photorate
PAN->CH3COO+NO2                                                J(Z)=photorate
oROOH->OH+HO2                                                  J(Z)=photorate
CH3COE->CH3COO+CH3CHO+oRO2                                     J(Z)=photorate
HONO->NO+OH                                                    J(Z)=photorate

############
# Families #
############

TOTPAN=PAN+toPAN
NOX=NO+NO2
OX=NO2+O3
HOX=OH+HO2+CH3O2+CH3COO+oRO2+oPAN+oRN1+obio
NOY=NO+NO2+NO3+N2O5+N2O5+HNO3+PAN+oPAN+oRN1+ISNI+CARNIT
ROOH=CH3O2H+obioH+PPA+oROOH
HCNM=C2H6+C2H6+NC4H10+NC4H10+NC4H10+NC4H10+C2H4+C2H4+C3H6+C3H6+C3H6+OXYL+OXYL+OXYL+OXYL+OXYL+OXYL+OXYL+OXYL+C5H8+C5H8+C5H8+C5H8+C5H8+APINEN+APINEN+APINEN+APINEN+APINEN+APINEN+APINEN+APINEN+APINEN+APINEN
