CHEM_REACTION -- Read a chemical reaction or reactions involving vibrational series


&CHEM_REACTION [locus = 'Cvalue'] [,] {reaction = 'Cvalue'
| reactants = 'Cvalue' [[,]...] [,] products = 'Cvalue' [[,]...] [,] [opposing = Lvalue] [,] }
[comment = 'Cvalue'] [,] [efficiency = 'Cvalue',Rvalue [[,]...]] [,]
[ee_loss = Rvalue] [,] {value = Rvalue [[,]...] | data_file = 'Cvalue',Ivalue}
[,] [units = 'Cvalue'] /

NameDescriptionData type and attributesDefault valueUnits or values supported
locusWhere the reaction takes placeCHARACTER(10)'gas''gas', 'user_string'
reactionReaction equationCHARACTER(80)'' 
reactantsReactant speciesCHARACTER(20)NMaxReacSpc*'' 
productsProduct speciesCHARACTER(20)NMaxReacSpc*'' 
opposingThe NAMELIST describes both forward and reverse reactionsLOGICAL.FALSE..F, F, .f, f, .T, T, .t, t
commentRelation between vibrational quantum numbersCHARACTER(20)'' 
efficiencyList of species acting as 3rd body in 3-body collisions and relative efficiencies.CHARACTER(20),REAL(8)NMax3bSpc*['',1.d0] 
ee_lossEnergy lost in the reaction by the electronREAL(8)0 
unitsUnits used for reaction coefficientCHARACTER(10)'''', 's-1', 'm3s-1', 'cm3s-1''m6s-1', 'cm6s-1'
valueReaction rate equation coefficientsREAL(8)(12)(0, i=1,12) 
data_fileIndex of function to compute the reaction rate in the user supplied SetRate routine.DATA_COLUMN'',0 


The following rules must be followed:

Caution: Indistinguishable reactions

For a V-V reaction involving two vibrational levels of the same molecule the direct and reverse reactions are indistinguishable. In this case the opposing property should not be set to T. Otherwise the number of reactions is counted twice.


Example E-23. CHEM_REACTION: Example of CHEM_REACTION NAMELIST syntax.

  &CHEM_REACTION                                                          (1)
    reaction = 'Ne[3P1] -> Ne + photon 1', value = 0.486e8 /

    reaction = 'Ne[3P2] + Ne[3P1] -> Ne + Ne+ + e',                       (2)
    value = 3.2e-10, units = 'cm3s-1' /

    reactants = 'e','Ne', products = 'e','Ne[3P2]',                       (3)
    units = 'cm3s-1', data_file = 'Ne_data.txt',3 /

    reaction = 'e + Ne[3P2] <-> e + Ne[3P1]',                             (4)
    value = 1.603e-6, -0.3, -6.e2, 1, units = 'cm3s-1' /

    reaction = 'N2[X,v+1] + O2[X,w] -> N2[X,v] + O2[X,w+1]'
    data_file = "",1 /                                                    (5)

    reactants = 'Ne','N2(X,v<=10)', products = 'Ne,2*'N'
    data_file = "",2 /                                                    (6)

    reactants = 'N2[X,v]','M', products = 'N2[X,w]','M'
    comment = '|v-w|>=1', data_file = "",3 /                              (7)
Radiation emission; the value of value is the transition probability in s-1.
Penning ionisation with constant rate coefficient. Note the difference between the use of the plus sign to indicate the ion and the reaction members.
Electron excitation. The values of the rate coefficient are read in the external file Ne_data.txt and identified by the index 3.
Both the direct and reverse reactions are taken into account. The rate coefficient for the direct reaction has an Arrhenius temperature dependence with the above coefficients. The rate coefficient for the reverse reaction are automatically computed.
Group of reactions on two vibrational series. The syntax for the relations between the vibrational quantum numbers corresponds to case a. above.
Group of reactions involving a vibrational series. The syntax corresponds to case b. above.
Group of reactions involving a vibrational series. the syntax corresponds to case c. above.