R. Veillet     June 2023

An extensively validated C/H/O/N chemical network for hot exoplanets disequilibrium chemistry
See Veillet et al., 2023, A&A

This network contains 1313 chemical reactions (1237 reversible and 76 irreversible). The reversal of reaction rates is based on the use of equilibrium constants.
These reactions involve 175 neutral species, that are listed in composes.dat.
(Same as Chemkin format, but without Argon and with O1D and N2D species added. 20 more reactions with these excited species are also added)

!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! FORMAT !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!

!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Combination reactions !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! 
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!

=================================================

The format of the reactions_1.dat file (Reversible combination reactions - Troe formalism) is the following:

Format : 5(1x,a10)    5(1x,a10)    10(1x,e10.3)                                                               4(1x,e10.3)                    26(1x,e10.3)
         Reactants    Products     Alpha_0 Beta_0 Gamma_0 F_0 g_0 Alpha_inf Beta_inf Gamma_inf F_inf g_inf    A_Troe B_Troe C_Troe D_Troe    Efficiencies

Alpha_0, Beta_0, Gamma_0 are the parameters to compute the rate coefficients in the low pressure limits k_0. Alpha_inf, Beta_inf, Gamma_inf are the parameters to compute the rate coefficients in the low pressure limits k_inf. The formula adopted follow the Kooij formalism.
See http:// kida.obs.u-bordeaux1.fr/help

F_0 is the uncertainty factor on the rate coefficient (see http://kida.obs.u-bordeaux1.fr/help)
g_0 is the temperature dependence of this uncertainty factor (see http://kida.obs.u-bordeaux1.fr/help)
Type of uncertainty is lognormal (logn)

A_Troe, B_Troe, C_Troe, D_Troe are the four parameters needed to compute the fall-off Troe formulation. When these four parameters are set equal to 0, the Lindemann formulation is adopted to compute the fall-off (see http://kida.obs.u-bordeaux1.fr/help).

Enhanced third body efficiencies are specified for the following selected species :
O2, CO, CO2, H2O, CH4, H2, C2H6, Ar, N2, He, C2H4, benzene, toluene, H2O2, N2O, O3P, NH3, N2H4, N2O4, NO2, NO, N4S, SO2, C2H2, CH3OCH3, H

=================================================

The format of the reactions_2.dat file (Reversible combination reactions - low pressure limit) is the following:

Format : 5(1x,a10)    5(1x,a10)    5(1x,e10.3)                       26(1x,e10.3)
         Reactants    Products     Alpha_0 Beta_0 Gamma_0 F_0 g_0    Efficiencies

Alpha_0, Beta_0, Gamma_0 are the parameters to compute the rate coefficients in the low pressure limits k_0. The formula adopted follows the Kooij formalism.
See http:// kida.obs.u-bordeaux1.fr/help

F_0 is the uncertainty factor on the rate coefficient (see http://kida.obs.u-bordeaux1.fr/help)
g_0 is the temperature dependence of this uncertainty factor (see http://kida.obs.u-bordeaux1.fr/help)
Type of uncertainty is lognormal (logn)

Enhanced third body efficiencies are specified for the following selected species :
O2, CO, CO2, H2O, CH4, H2, C2H6, Ar, N2, He, C2H4, benzene, toluene, H2O2, N2O, O3P, NH3, N2H4, N2O4, NO2, NO, N4S, SO2, C2H2, CH3OCH3, H

=================================================

!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Decomposition reactions !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! 
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!

=================================================

The format of the reactions_3.dat file (Irreversible decomposition reactions) is the following:

Format : 5(1x,a10)    5(1x,a10)    5(1x,e10.3)
         Reactants    Products     Alpha Beta Gamma F g

Alpha, Beta, Gamma are the parameters to compute the rate coefficients. The formula adopted follows the Kooij formalism.
See http:// kida.obs.u-bordeaux1.fr/help

F is the uncertainty factor on the rate coefficient (see http://kida.obs.u-bordeaux1.fr/help)
g is the temperature dependence of this uncertainty factor (see http://kida.obs.u-bordeaux1.fr/help)
Type of uncertainty is lognormal (logn)

=================================================

The format of the reactions_4.dat file (Irreversible decomposition reactions - coefficients with a pressure dependence) is the following:

Format : 5(1x,a10)    5(1x,a10)    N(1x,e10.3)    N(1x,e10.3)    N(1x,e10.3)    N(1x,e10.3)    2(1x,e10.3)
         Reactants    Products     P              Alpha          Beta           Gamma          F g
with N an integer corresponding to the number of pressures and their corresponding set of rate constant parameters, used to interpolate the rate constant pressure dependance.

Alpha, Beta, Gamma are the parameters to compute the rate coefficients. The formula adopted follows the Kooij formalism.
See http:// kida.obs.u-bordeaux1.fr/help
Several set of the parameters Alpha, Beta, Gamma are given, corresponding to different pressures. The corresponding pressures are given in the column ‘P’, in atm. To be more precise, the first Alpha, Beta, Gamma of each column correspond to the first value of P. 
To calculate the reaction rate in your model, the rate parameters are linearly interpolated with respect to the logarithm of the pressure in between two pressure.  The rate coefficients will take the lowest pressure value or the highest pressure value when the pressure is outside the specified range. 

F is the uncertainty factor on the rate coefficient (see http://kida.obs.u-bordeaux1.fr/help)
g is the temperature dependence of this uncertainty factor (see http://kida.obs.u-bordeaux1.fr/help)
Type of uncertainty is lognormal (logn)

=================================================

The format of the reactions_5.dat file (Reversible decomposition reactions - Troe formalism) is the following:

Format : 5(1x,a10)    5(1x,a10)    10(1x,e10.3)                                                               4(1x,e10.3)                    26(1x,e10.3)
         Reactants    Products     Alpha_0 Beta_0 Gamma_0 F_0 g_0 Alpha_inf Beta_inf Gamma_inf F_inf g_inf    A_Troe B_Troe C_Troe D_Troe    Efficiencies

Alpha_0, Beta_0, Gamma_0 are the parameters to compute the rate coefficients in the low pressure limits k_0. Alpha_inf, Beta_inf, Gamma_inf are the parameters to compute the rate coefficients in the low pressure limits k_inf. The formula adopted follow the Kooij formalism.
See http:// kida.obs.u-bordeaux1.fr/help

F_0 is the uncertainty factor on the rate coefficient (see http://kida.obs.u-bordeaux1.fr/help)
g_0 is the temperature dependence of this uncertainty factor (see http://kida.obs.u-bordeaux1.fr/help)
Type of uncertainty is lognormal (logn)

A_Troe, B_Troe, C_Troe, D_Troe are the four parameters needed to compute the fall-off Troe formulation. When these four parameters are set equal to 0, the Lindemann formulation is adopted to compute the fall-off (see http://kida.obs.u-bordeaux1.fr/help).

Enhanced third body efficiencies are specified for the following selected species :
O2, CO, CO2, H2O, CH4, H2, C2H6, Ar, N2, He, C2H4, benzene, toluene, H2O2, N2O, O3P, NH3, N2H4, N2O4, NO2, NO, N4S, SO2, C2H2, CH3OCH3, H

=================================================

The format of the reactions_6.dat file (Reversible decomposition reactions - low pressure limit) is the following:

Format : 5(1x,a10)    5(1x,a10)    5(1x,e10.3)                       26(1x,e10.3)
         Reactants    Products     Alpha_0 Beta_0 Gamma_0 F_0 g_0    Efficiencies

Alpha_0, Beta_0, Gamma_0 are the parameters to compute the rate coefficients in the low pressure limits k_0. The formula adopted follows the Kooij formalism.
See http:// kida.obs.u-bordeaux1.fr/help

F_0 is the uncertainty factor on the rate coefficient (see http://kida.obs.u-bordeaux1.fr/help)
g_0 is the temperature dependence of this uncertainty factor (see http://kida.obs.u-bordeaux1.fr/help)
Type of uncertainty is lognormal (logn)

Enhanced third body efficiencies are specified for the following selected species :
O2, CO, CO2, H2O, CH4, H2, C2H6, Ar, N2, He, C2H4, benzene, toluene, H2O2, N2O, O3P, NH3, N2H4, N2O4, NO2, NO, N4S, SO2, C2H2, CH3OCH3, H

=================================================

The format of the reactions_7.dat file (Reversible decomposition reactions) is the following:

Format : 5(1x,a10)    5(1x,a10)    5(1x,e10.3)
         Reactants    Products     Alpha Beta Gamma F g

Alpha, Beta, Gamma are the parameters to compute the rate coefficients. The formula adopted follows the Kooij formalism.
See http:// kida.obs.u-bordeaux1.fr/help

F is the uncertainty factor on the rate coefficient (see http://kida.obs.u-bordeaux1.fr/help)
g is the temperature dependence of this uncertainty factor (see http://kida.obs.u-bordeaux1.fr/help)
Type of uncertainty is lognormal (logn)

=================================================

The format of the reactions_8.dat file (Reversible decomposition reactions - coefficients with a pressure dependence) is the following:

Format : 5(1x,a10)    5(1x,a10)    N(1x,e10.3)    N(1x,e10.3)    N(1x,e10.3)    N(1x,e10.3)    2(1x,e10.3)
         Reactants    Products     P              Alpha          Beta           Gamma          F g
with N an integer corresponding to the number of pressures and their corresponding set of rate constant parameters, used to interpolate the rate constant pressure dependance.

Alpha, Beta, Gamma are the parameters to compute the rate coefficients. The formula adopted follows the Kooij formalism.
See http:// kida.obs.u-bordeaux1.fr/help
Several set of the parameters Alpha, Beta, Gamme are given, corresponding to different pressures. The corresponding pressures are given in the column ‘P’, in atm. To be more precise, the first Alpha, Beta, Gamma of each column correspond to the first value of P. 
To calculate the reaction rate in your model, the rate parameters are linearly interpolated with respect to the logarithm of the pressure in between two pressure. The rate coefficients will take the lowest pressure value or the highest pressure value when the pressure is outside the specified range.

F is the uncertainty factor on the rate coefficient (see http://kida.obs.u-bordeaux1.fr/help)
g is the temperature dependence of this uncertainty factor (see http://kida.obs.u-bordeaux1.fr/help)
Type of uncertainty is lognormal (logn)

=================================================

!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Desexcitation reactions !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! 
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!

=================================================

The format of the reactions_9.dat file (Reversible third-body assisted desexcitation reactions) is the following:

Format : 5(1x,a10)    5(1x,a10)    5(1x,e10.3)                       26(1x,e10.3)
         Reactants    Products     Alpha_0 Beta_0 Gamma_0 F_0 g_0    Efficiencies

Alpha_0, Beta_0, Gamma_0 are the parameters to compute the rate coefficients in the low pressure limits k_0. The formula adopted follows the Kooij formalism.
See http:// kida.obs.u-bordeaux1.fr/help

F_0 is the uncertainty factor on the rate coefficient (see http://kida.obs.u-bordeaux1.fr/help)
g_0 is the temperature dependence of this uncertainty factor (see http://kida.obs.u-bordeaux1.fr/help)
Type of uncertainty is lognormal (logn)

Enhanced third body efficiencies are specified for the following selected species :
O2, CO, CO2, H2O, CH4, H2, C2H6, Ar, N2, He, C2H4, benzene, toluene, H2O2, N2O, O3P, NH3, N2H4, N2O4, NO2, NO, N4S, SO2, C2H2, CH3OCH3, H

=================================================

!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Bimolecular reactions !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!

=================================================

The format of the reactions_10.dat file (Irreversible bimolecular reactions) is the following:

Format : 5(1x,a10) 5(1x,a10) 5(1x,e10.3)
         Reactants   Products  Alpha  Beta  Gamma  F g

Alpha, Beta, Gamma are the parameters to compute the rate coefficients. The formula adopted follows the Kooij formalism.
See http:// kida.obs.u-bordeaux1.fr/help

F is the uncertainty factor on the rate coefficient (see http://kida.obs.u-bordeaux1.fr/help)
g is the temperature dependence of this uncertainty factor (see http://kida.obs.u-bordeaux1.fr/help)
Type of uncertainty is lognormal (logn)

=================================================

The format of the reactions_11.dat file (Irreversible bimolecular reactions - coefficients with a pressure dependence) is the following:

Format : 5(1x,a10)    5(1x,a10)    N(1x,e10.3)    N(1x,e10.3)    N(1x,e10.3)    N(1x,e10.3)    2(1x,e10.3)
         Reactants    Products     P              Alpha          Beta           Gamma          F g
with N an integer corresponding to the number of pressures and their corresponding set of rate constant parameters, used to interpolate the rate constant pressure dependance.

Alpha, Beta, Gamma are the parameters to compute the rate coefficients. The formula adopted follows the Kooij formalism.
See http:// kida.obs.u-bordeaux1.fr/help
Several set of the parameters Alpha, Beta, Gamme are given, corresponding to different pressures. The corresponding pressures are given in the column ‘P’, in atm. To be more precise, the first Alpha, Beta, Gamma of each column correspond to the first value of P. 
To calculate the reaction rate in your model, the rate parameters are linearly interpolated with respect to the logarithm of the pressure in between two pressure.  The rate coefficients will take the lowest pressure value or the highest pressure value when the pressure is outside the specified range. 

F is the uncertainty factor on the rate coefficient (see http://kida.obs.u-bordeaux1.fr/help)
g is the temperature dependence of this uncertainty factor (see http://kida.obs.u-bordeaux1.fr/help)
Type of uncertainty is lognormal (logn)

=================================================

The format of the reactions_12.dat file (Reversible bimolecular reactions) is the following:

Format : 5(1x,a10) 5(1x,a10) 5(1x,e10.3)
Reactants   Products  Alpha  Beta  Gamma  F g

Alpha, Beta, Gamma are the parameters to compute the rate coefficients. The formula adopted follows the Kooij formalism.
See http:// kida.obs.u-bordeaux1.fr/help

F is the uncertainty factor on the rate coefficient (see http://kida.obs.u-bordeaux1.fr/help)
g is the temperature dependence of this uncertainty factor (see http://kida.obs.u-bordeaux1.fr/help)
Type of uncertainty is lognormal (logn)

=================================================

The format of the reactions_13.dat file (Reversible bimolecular reactions - coefficients with a pressure dependence) is the following:

Format : 5(1x,a10)    5(1x,a10)    N(1x,e10.3)    N(1x,e10.3)    N(1x,e10.3)    N(1x,e10.3)    2(1x,e10.3)
         Reactants    Products     P              Alpha          Beta           Gamma          F g
with N an integer corresponding to the number of pressures and their corresponding set of rate constant parameters, used to interpolate the rate constant pressure dependance.

Alpha, Beta, Gamma are the parameters to compute the rate coefficients. The formula adopted follows the Kooij formalism.
See http:// kida.obs.u-bordeaux1.fr/help
Several set of the parameters Alpha, Beta, Gamme are given, corresponding to different pressures. The corresponding pressures are given in the column ‘P’, in atm. To be more precise, the first Alpha, Beta, Gamma of each column correspond to the first value of P. 
To calculate the reaction rate in your model, the rate parameters are linearly interpolated with respect to the logarithm of the pressure in between two pressure.  The rate coefficients will take the lowest pressure value or the highest pressure value when the pressure is outside the specified range. 

F is the uncertainty factor on the rate coefficient (see http://kida.obs.u-bordeaux1.fr/help)
g is the temperature dependence of this uncertainty factor (see http://kida.obs.u-bordeaux1.fr/help)
Type of uncertainty is lognormal (logn)

=================================================

!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
