CHEM_SPECIES -- Read chemical species and species properties


&CHEM_SPECIES name = 'Cvalue' [,] [constant = Lvalue] [,] [charge = Rvalue] [,]
[mass = Rvalue] [,] [g = Ivalue] [,] [energy = Rvalue [,'Cvalue']] [,] [heatC = Rvalue] [,]
[K_T = Rvalue] [,] [v = Ivalue(2)] [,] [omega = Rvalue [,'Cvalue']] [,]
[vib_T = Rvalue [,'Cvalue']] [,] [anharmonicity = Rvalue] [,] [rotational_cte = Rvalue] [,]
[mpolar = Rvalue [,'Cvalue']] [,] [initial_conc = Rvalue [,'Cvalue']] [,]
[num_scheme = Ivalue] [,] [cascade = Lvalue] [,] [data_file = 'Cvalue',Ivalue] /

NameDescriptionData type and attributesDefault valueUnits or values supported
nameName of speciesCHARACTER(20)'' 
constantIs the species concentration constant?LOGICAL.FALSE..F, F, .f, f, .T, T, .t, t
chargeElectrical charge in elementary charge unitsINTEGER0 
massMass in a.m.u.REAL(8)0 
gLevel multiplicityINTEGER1 
energyLevel energy or standard molar enthalpyPHYS_PROPERTY0,'eV''', 'eV', 'kJ/mol', 'kJmol-1', 'kcal/mol', 'kcalmol-1'
heatCHeat capacity (cp or cv) in kJ/mol/KREAL(8)0 
K_TThermal conductivityREAL(8)0 
vRange of quantum vibrational numbersINTEGER0,0 
omegaVibrational frequencyPHYS_PROPERTY0,'cm-1''', 'cm-1', 's-1'
vib_tVibrational temperaturePHYS_PROPERTY0,'K''K', 'C'
anharmonicityAnharmonicity parameterREAL(8)0 
rotational_cteRotational constantREAL(8)0 
mpolarDipolar or quadrupolar momentumPHYS_PROPERTY0,'''', 'ea_o', 'ea_o2'
initial_concSpecies initial concentrationPHYS_PROPERTY0,'''', '%'
num_schemeIndex of an users' defined algorithm to evaluate species propertiesINTEGER0 
cascadeIs species a cascade level?LOGICAL.FALSE..F, F, .f, f, .T, T, .t, t
data_fileData file with further informationsDATA_COLUMN'',0 


The following rules must be obeyed:


Example E-22. CHEM_SPECIES: Example of CHEM_SPECIES NAMELIST syntax.

  &CHEM_SPECIES                                                           (1)
  name = 'Ne', constant = T, mass = 20.18, initial_conc = 100,'%' /

  &CHEM_SPECIES                                                           (2)
    name = 'Ne[3P2]', energy = 16.61, g = 5,
    data_file = 'NeTransp.txt',1
  &CHEM_SPECIES name = 'Ar[3p]', cascade = T /                            (3)

  &CHEM_SPECIES name = 'Ne+', charge = 1, num_scheme = 2 /                (4)

  &CHEM_SPECIES name = 'photon 1' /                                       (5)
  &CHEM_SPECIES name = 'e', data_file = 'eTransp.txt' /                   (6)

  &CHEM_SPECIES                                                           (7)
    name          = 'O2[X,v]'
    mass          = 32.
    v             = 0,15
    omega         = 1580.19,'cm-1'
    vib_T         = 2000
    anharmonicity = 7.58e-3
    initial_conc  = 5,'%'
Dominant species. The value of constant must be indicated; mass must be indicated if the chemical kinetics model includes reverse reactions.
Neon excited level; the energy (in eV) and g values will be used in evaluating superelastic rates. The value of mass is taken from the parent species. The external data_file is used to hold the value of the diffusion coefficient.
This level will be handled as a cascade level.
As species is an ion the charge value must be indicated. The index of an user defined algorithm is also indicated.
Photons produced on radiative transitions and involved on radiation trapping or any other process must be listed and identified by a name containing the word 'photon'.
Electrons have the mandatory name 'e'. The data_file can contain the values for the drift velocity and diffusion coefficient.
A vibrational series (from v=0 to v=15). The names of the corresponding species are 'O2[X,v=0]',..., 'O2[X,v=15]'. The initial populations are computed from the values of the vibrational frequency, vibrational temperature and anharmonicity.