radis.db

Definition of molecules and list of spectroscopic constants

MOLECULES_LIST_EQUILIBRIUM = ['COF2', 'KF', 'HBr', 'COFCl', 'N2', 'CaOH', 'NaOH', 'SH', 'H2CS', 'CS', 'trans-P2H2', 'SiH4', 'HOBr', 'SiO', 'ZrO', 'MgF', 'SiH', 'ClO', 'H3_p', 'CH3Cl', 'HO2', 'ScH', 'SO3', 'NO2', 'OCS', 'NaF', 'CH_p', 'NO_p', 'CaO', 'KCl', 'HOCl', 'KH', 'O', 'CH3OH', 'LiOH', 'MgH', 'CH3Br', 'OH_p', 'ClONO2', 'HNO3', 'PH', 'C3', 'OH', 'O2', 'S2', 'SiH2', 'CO2', 'H2', 'CH4', 'NaH', 'VO', 'H2CO', 'NO', 'LiH', 'AlCl', 'CaCl', 'SiO2', 'BeH', 'CS2', 'CH3I', 'CaH', 'SiS', 'TiO', 'ClNO2', 'HeH_p', 'C2H2', 'H2O', 'CN', 'CaF', 'HCN', 'cis-P2H2', 'ScO', 'CH3F', 'LaO', 'H3+', 'PH3', 'C2H6', 'PF3', 'PN', 'NiH', 'YO', 'HF', 'NH', 'AsH3', 'TiH', 'CrH', 'H2_p', 'AlO', 'NO+', 'KOH', 'O3', 'CH', 'HCOOH', 'COCl2', 'AlH', 'SO', 'SF6', 'LiH_p', 'LiCl', 'CH3CN', 'PS', 'LiF', 'PO', 'CH3', 'H2S', 'HC3N', 'CO', 'NS', 'SO2', 'HBO', 'BH', 'HI', 'C2N2', 'C2H4', 'NaCl', 'H3O_p', 'N2O', 'CP', 'AlF', 'C4H2', 'HCl', 'FeH', 'HONO', 'NH3', 'SiN', 'H2O2', 'MgO', 'CF4', 'GeH4', 'NF3', 'C2', 'NaO'][source]

molecules that can be calculated in RADIS at equilibrium. All [HITRAN-2020] and [ExoMol-2020] species are available.

Absorption coefficient calculated with RADIS at 300 K, 1 atm are shown for all [HITRAN-2020] molecules in the HITRAN spectra page .

  • 1 'H2O' : Water (spectrum)

  • 2 'CO2' : Carbon Dioxide (spectrum)

  • 3 'O3' : Ozone (spectrum)

  • 4 'N2O' : Nitrogen oxide (spectrum)

  • 5 'CO' : Carbon Monoxide (spectrum)

  • 6 'CH4' : Methane (spectrum)

  • 7 'O2' : Oxygen

  • 8 'NO' : Nitric Oxide (spectrum)

  • 9 'SO2' : Sulfur Dioxide (spectrum)

  • 10 'NO2' : Nitrogen Dioxide (spectrum)

  • 11 'NH3' : Ammonia (spectrum)

  • 12 'HNO3' : Nitric Acid (spectrum)

  • 13 'OH' : Hydroxyl (spectrum)

  • 14 'HF' : Hydrogen Fluoride (spectrum)

  • 15 'HCl' : Hydrogen Chloride (spectrum)

  • 16 'HBr' : Hydrogen Bromide (spectrum)

  • 17 'HI' : Hydrogen Iodide (spectrum)

  • 18 'ClO' : Chlorine Monoxide (spectrum)

  • 19 'OCS' : Carbonyl Sulfide (spectrum)

  • 20 'H2CO' : Formaldehyde (spectrum)

  • 21 'HOCl' : Hypochlorous Acid (spectrum)

  • 22 'N2' : Nitrogen

  • 23 'HCN' : Hydrogen Cyanide

  • 24 'CH3Cl' : Methyl Chloride (spectrum)

  • 25 'H2O2' : Hydrogen Peroxide (spectrum)

  • 26 'C2H2' : Acetylene (spectrum)

  • 27 'C2H6' : Ethane (spectrum)

  • 28 'PH3' : Phosphine (spectrum)

  • 29 'COF2' : Carbonyl Fluoride (spectrum)

  • 30 'SF6' : Sulfur Hexafluoride

  • 31 'H2S' : Hydrogen Sulfide (spectrum)

  • 32 'HCOOH' : Formic Acid (spectrum)

  • 33 'HO2' : Hydroperoxyl (spectrum)

  • 34 'O' : Oxygen Atom

  • 35 'ClONO2' : Chlorine Nitrate

  • 36 'NO+' : Nitric Oxide Cation (spectrum)

  • 37 'HOBr' : Hypobromous Acid

  • 38 'C2H4' : Ethylene

  • 39 'CH3OH' : Methanol

  • 40 'CH3Br' : Methyl Bromide

  • 41 'CH3CN' : Acetonitrile

  • 42 'CF4' : CFC-14

  • 43 'C4H2' : Diacetylene

  • 44 'HC3N' : Cyanoacetylene

  • 45 'H2' : Hydrogen

  • 46 'CS' : Carbon Monosulfide

  • 47 'SO3' : Sulfur trioxide

  • 48 'C2N2' : Cyanogen

  • 49 'COCl2' : Phosgene

The code to calculate these spectra is also available on the example page.

See also

Molecules, getMolecule()

Type:

list

MOLECULES_LIST_NONEQUILIBRIUM = ['CO', 'CO2'][source]

molecules that can be calculated in RADIS at nonequilibrium. Spectroscopic constants to calculate energy levels are needed.

RADIS features some built-in spectroscopic constants for the following species ([HITRAN-2020] nomenclature):

  • 2 'CO2' : Carbon Dioxide

  • 5 'CO' : Carbon Monoxide

See also

Molecules, getMolecule()

Type:

list

getMolecule(molecule, isotope=None, electronic_state=None, verbose=True) → ElectronicState[source]

Get an ElectronicState object in the RADIS Molecules list, which use the defaults spectroscopic constants.

Parameters:

  • molecule (str) – molecule name

  • isotope (int, or None) – isotope number. if None, only one isotope must exist in database. Else, an error is raised

  • electronic_state (str) – if None, only one electronic state must exist in database. Else, an error is raised

  • verbose (boolean) – if True, print which electronic state we got

Returns:

ElectronicState

Return type:

an ElectronicState object.

Examples

Get rovibrational energies using the default spectroscopic constants:

from radis import getMolecule

# Here we get the energy of the v=6, J=3 level of the 2nd isotope of CO:

CO = getMolecule("CO", 2, "X")
print(CO.Erovib(6, 3))

Calculate Rovibrational Energies

Calculate Rovibrational Energies

See also

Molecules, ElectronicState