Returnables¶
The following keywords are used as Returnables in Django implementation of TAP-VAMDC node software. Returnables is an internal concept of the Django implementation, defining the names of the placeholders in the schema, where data producer may put his data. There is no requirement for other implementations of VAMDC-TAP to include support for them. Some of the keywords suppose additional suffixes that allows them to be expanded into DataType xsams object. For further information see the Django TAP-VAMDC documentation.
Another use case of returnables is the possibilty to determine if it make sense to look for a certain piece of data in the output documents of the node. But even if the node declares that it has that kind of data in it’s output, there is no guarantee that it will be present in a response for a particular query.
Implicit Returnables¶
For the sake of not exploding the list below, keywords of a certain type are omitted. These are the ones that belong to a DataType in the XSAMS schema. A DataType has a value (the physical quantity itself) and can have units, comments, a method, references and an accuracy in different formats. Therefore, if a keyword SomeKeyword is marked as a DataType, the following words can also be used as Returnables, even though they are not listed below.
- SomeKeywordUnit
- SomeKeywordRef
- SomeKeywordComment
- SomeKeywordMethod
- SomeKeywordAccuracy
- SomeKeywordAccuracyConfidence
- SomeKeywordAccuracyRelative
- SomeKeywordAccuracyType
- SomeKeywordEval
- SomeKeywordEvalMethod
- SomeKeywordEvalRecommended
- SomeKeywordEvalRef
- SomeKeywordEvalComment
The list of Returnables¶
CollisionTabulatedDataYAccuracyMethod
Type: string
Constraints:
AtomInchi¶
The IUPAC International Chemical Identifier (InChI) is a textual identifier for chemical substances, designed to provide a standard and human-readable way to encode atomic and molecular information and facilitate the search and exchange of such such information in databases and on the web.
Type: string
Constraints:
AtomInchiKey¶
InChi key is hashed, fixed-length (currently 27 character) form of International Chemical Identifier (InChI) string describing a given atom/ion/isotope. InChIKeys consist of 14 characters resulting from a hash of the connectivity information of the InChI, followed by a hyphen, followed by 9 characters resulting from a hash of the remaining layers of the InChI, followed by a single character indication the version of InChI used, another hyphen, followed by single checksum character. More information about InChI and InChI Key can be found at http://www.iupac.org/inchi/
Type: string
Constraints:
AtomMass¶
The atomic mass is the mass of an atom expressed in unified atomic mass unit u. It is defined as 1/12 of the rest mass of an unbound carbon-12 atom in its nuclear and electronic ground state. 1 u = 1.660538782(83)E-27 kg.
Units: u
Type: floating-point number
Has DataType suffixes support
Constraints: >1
AtomMassNumber¶
Atomic mass number (A), also called mass number or nucleon number, is the total number of protons and neutrons (together known as nucleons) in an atomic nucleus. Because protons and neutrons both are baryons, the mass number A is identical with the baryon number B as of the nucleus as of the whole atom or ion. The mass number is different for each different isotope of a chemical element.
Type: integer number
Constraints: >0
AtomNuclearSpin¶
The total angular momentum of a nucleus, usually represented as l. For electrons spin and orbital angular momentum are treated separately but particles in a nucleus generally behave as a single entity with intrinsic angular momentum I. Associated with each nuclear spin is a nuclear magnetic moment which produces magnetic interactions with its environment.
Type: floating-point number
Constraints:
AtomSpeciesID¶
Reference key generated by the node software that connects processes and states to specific species. Each such key points at a single Species block in the XSAMS structure,
Type: string
Constraints:
AtomStateAuxillary¶
This attribute should be set to true if and only if a state was added to be referenced as energyOrigin of StateEnergy or lowestEnergyStateRef of Nuclear spin isomer and does not actually match the conditions of a query that produced the document.
Type: string
Constraints:
AtomStateComponentComment¶
Sate description involves particular basis in which the wavefunction can be described by a number of components and corresponding quantum numbers. In this case a comment can be added to each component.
Type: string
Constraints:
AtomStateCompositionComment¶
Atomic state is describe in particular framework resulting in specific presentation of the wavefunction. This comment is supposed to clarify the basis used for representing the specific state.
Type: string
Constraints:
AtomStateConfigurationLabel¶
String representing configuration in a condensed form. For instance, one may prefer to make use of a short configuration label 2s2.2p instead of providing details of shell populations etc.
Type: string
Constraints:
AtomStateCoreTermJ1J2¶
J1 or J2 quantum number for atomic core described in J1J2 coupling.
Type: integer number
Constraints:
AtomStateCoreTermJJ¶
j quantum number for the jj coupling view of an atomic core.
Type: integer number
Constraints:
AtomStateCoreTermJKJ¶
J quantum number for the JK coupling view of an atomic core. J can be integer or half-integer.
Type: floating-point number
Constraints:
AtomStateCoreTermJKK¶
K quantum number for the JK coupling view of an atomic core. K can be integer or half-integer.
Type: floating-point number
Constraints:
AtomStateCoreTermJKS2¶
S2 quantum number for the JK coupling view of an atomic core. S2 is the spin of the “external” term that couples with K to produce J. S2 is usually half-integer.
Type: floating-point number
Constraints:
AtomStateCoreTermLKK¶
K quantum number for the LK coupling view of an atomic core. K is the angular momentum of the “final” term is produced by the coupling of the total angular momentum L with the spin of the core S1. K is usually half-integer.
Type: floating-point number
Constraints: >0
AtomStateCoreTermLKL¶
L quantum number for the LK coupling view of an atomic core. L is the total angular momentum. L is integer.
Type: integer number
Constraints:
AtomStateCoreTermLKLSymbol¶
Core angular momentum symbol???
For example, “p”.
Type: integer number
Constraints:
AtomStateCoreTermLKS2¶
S2 quantum number for the LK coupling view of an atomic core. S2 is the spin of the “external” term. S2 is usually half-integer.
Type: floating-point number
Constraints: >0
AtomStateCoreTermLSL¶
L quantum number for the LS coupling view of an atomic core. L is the total orbital angular momentum of the core which couples to the total spin S to produce J. L is integer.
Type: integer number
Constraints: >=0
AtomStateCoreTermLSMultiplicity¶
Multiplicity of the core. Multiplicity is 2*S+1, where S is the total spin of the core.
Type: integer number
Constraints: >0
AtomStateCoreTermLSS¶
S quantum number for the LS coupling view of an atomic core. S is the total spin which couples with the orbital angular momentum of the core L to produce J. S is integer or half-integer.
Type: floating-point number
Constraints: >=0
AtomStateCoreTermLabel¶
This string element is used to represent an atomic term in a condensed form, if necessary. For instance, one may prefer to make use of a term label 3P instead of separately indicating the term S and L values.
Type: string
Constraints:
AtomStateCoupling¶
Coupling scheme used to describe the state. Currently five coupling schemes are supported LS, jj, J1J2, jK and LK. For a detailed description of these and other schemes see, e.g., Atomic Spectroscopy at http://physics.nist.gov/Pubs/AtSpec/index.html
Type: string
Constraints:
AtomStateElementCore¶
Optional AtomicCore element (type AtomicCoreType), that is used to compactly represent the atomic core. For instance, one may prefer to use notation [Ne]3d to describe the excited configuration in a Na-like ion. In this case, it would be sufficient to only indicate the ElementCore element set to “Ne”.
Type: string
Constraints:
AtomStateEnergy¶
Energy of the level
Units: 1/cm
Type: floating-point number
Has DataType suffixes support
Constraints: >=0
AtomStateHyperfineConstantA¶
Hyperfine splitting due to magnetic dipole interaction
Type: floating-point number
Has DataType suffixes support
Constraints:
AtomStateHyperfineConstantB¶
Hyperfine splitting due to electric quadrupole interaction
Type: floating-point number
Has DataType suffixes support
Constraints:
AtomStateID¶
ID for an atomic state, e.g. for linking a process to the state
Type: string
Constraints:
AtomStateIonizationEnergy¶
Ionization energy in eV
Units: 1/cm
Type: floating-point number
Has DataType suffixes support
Constraints: >0
AtomStateLandeFactor¶
Lande factor
Type: floating-point number
Has DataType suffixes support
Constraints:
AtomStateLifeTime¶
Life time of an atomic state in s.
Units: s
Type: floating-point number
Has DataType suffixes support
Constraints: >0
AtomStateMagneticQuantumNumber¶
Magnetic quantum number of a state, can be integer or half-integer, positive and negative.
Type: floating-point number
Constraints:
AtomStateMixingCoeff¶
Mixing coefficient is the coefficient in the expansion of a wave function on a specific basis. It could be - squared (non-negative) or signed. The mandatory attribute mixingClass indicates the nature of the mixing coefficient and the specifics of the expansion.
Type: floating-point number
Constraints:
AtomStateMixingCoeffClass¶
Mandatory attribute of the mixing coefficient with one of the two values: “squared” or “signed”
Type: string
Constraints:
AtomStateParity¶
State parity. Can have values: “even”, “odd” or “undefined”
Type: string
Constraints:
AtomStatePolarizability¶
State polarizability.
Type: floating-point number
Has DataType suffixes support
Constraints:
AtomStateQuantumDefect¶
The quantum defect is a correction applied to the potential to account for the fact that the inner electrons do not entirely screen the corresponding charge of the nucleus. It is particularity important for atoms with single electron in the outer shell.
Type: floating-point number
Has DataType suffixes support
Constraints:
AtomStateRef¶
The bibliographical references for a particular atomic state.
Type: string
Constraints:
AtomStateShellNumberOfElectrons¶
Number of electrons in a specific shell.
Type: integer number
Constraints: >0
AtomStateShellPairID¶
ID for a pair of shells for mixed states assigned by a database.
Type: string
Constraints:
AtomStateShellPairShell1ID¶
ID for shell1 in a pair of shells assigned by a database.
Type: string
Constraints:
AtomStateShellPairShell1Kappa¶
Relativistic correction for shell 1 in a pair.
Type: floating-point number
Constraints:
AtomStateShellPairShell1NumberOfElectrons¶
Number of electrons in shell 1 in a pair.
Type: integer number
Constraints: >0
AtomStateShellPairShell1OrbitalAngMom¶
Orbital angular momentum of shell 1 in a pair.
Type: integer number
Constraints: >=0
AtomStateShellPairShell1OrbitalAngmomSymbol¶
Orbital angular momentum symbol for shell 1 in a pair.
Type: string
Constraints:
AtomStateShellPairShell1QN¶
Principal quantum number of shell 1 in a pair.
Type: integer number
Constraints: >0
AtomStateShellPairShell1TermJ1J2¶
J1 or J2 in J1J2 coupling for shell 1 in a pair. Can be integer of half-integer.
Type: floating-point number
Constraints: >0
AtomStateShellPairShell1TermJJ¶
j in jj coupling for shell 1 in a pair. Could be integer or half-integer.
Type: floating-point number
Constraints: >0
AtomStateShellPairShell1TermJKJ¶
j in jK coupling for shell 1 in pair. Could be integer or half-integer.
Type: floating-point number
Constraints: >0
AtomStateShellPairShell1TermJKK¶
K in jK coupling for shell 1 in a pair. Could be integer or half-integer.
Type: floating-point number
Constraints: >0
AtomStateShellPairShell1TermJKS2¶
S2 (spin of external electrons) in jK coupling for shell 1 in a pair. Could be integer or half-integer.
Type: floating-point number
Constraints: >0
AtomStateShellPairShell1TermLKK¶
K in LK coupling for shell 1 in a pair. Could be integer or half-integer..
Type: floating-point number
Constraints: >0
AtomStateShellPairShell1TermLKL¶
L in LK coupling for shell 1 in a pair. Could be integer or 0.
Type: integer number
Constraints: >=0
AtomStateShellPairShell1TermLKLSymbol¶
Orbital angular momentum symbol in LK coupling for shell 1 in a pair.
Type: string
Constraints:
AtomStateShellPairShell1TermLKS2¶
S2 (spin of external electrons) in jK coupling for shell 1 in a pair. Could be integer or half-integer.
Type: floating-point number
Constraints: >0
AtomStateShellPairShell1TermLSL¶
L in LS coupling for shell 1 in a pair. Could be integer or 0.
Type: integer number
Constraints: >=0
AtomStateShellPairShell1TermLSLSymbol¶
Orbital angular momentum symbol in LS coupling for shell 1 in a pair.
Type: string
Constraints:
AtomStateShellPairShell1TermLSMultiplicity¶
Multiplicity (2s+1) for shell 1 in a pair in LS coupling. Positive integer.
Type: integer number
Constraints: >0
AtomStateShellPairShell1TermLSS¶
Spin for shell 1 in a pair in LS coupling. Non-negative integer or half-integer.
Type: floating-point number
Constraints: >=0
AtomStateShellPairShell1TermLSSeniority¶
Seniority for shell 1 in a pair in LS coupling. Non-negative integer.
Type: integer number
Constraints: >=0
AtomStateShellPairShell1TotalAngMom¶
Total angular momentum J for shell 1 in a pair. Could be non-negative integer or half-integer.
Type: floating-point number
Constraints: >=0
AtomStateShellPairShell2ID¶
ID for shell2 in a pair of shells assigned by a database.
Type: string
Constraints:
AtomStateShellPairShell2Kappa¶
Relativistic correction for shell 2 in a pair.
Type: floating-point number
Constraints:
AtomStateShellPairShell2NumberOfElectrons¶
Number of electrons in shell 2 in a pair.
Type: integer number
Constraints: >0
AtomStateShellPairShell2OrbitalAngMom¶
Orbital angular momentum of shell 2 in a pair.
Type: integer number
Constraints: >=0
AtomStateShellPairShell2OrbitalAngMomSymbol¶
Orbital angular momentum symbol for shell 2 in a pair.
Type: string
Constraints:
AtomStateShellPairShell2QN¶
Principal quantum number of shell 2 in a pair.
Type: integer number
Constraints: >0
AtomStateShellPairShell2TermJ1J2¶
J1 or J2 in J1J2 coupling for shell 2 in a pair. Can be integer of half-integer..
Type: floating-point number
Constraints: >0
AtomStateShellPairShell2TermJJ¶
j in jj coupling for shell 2 in a pair. Could be integer or half-integer.
Type: floating-point number
Constraints: >0
AtomStateShellPairShell2TermJKJ¶
j in jK coupling for shell 2 in a pair. Could be integer or half-integer..
Type: floating-point number
Constraints: >0
AtomStateShellPairShell2TermJKK¶
K in jK coupling for shell 2 in a pair. Could be integer or half-integer.
Type: floating-point number
Constraints: >0
AtomStateShellPairShell2TermJKS2¶
S2 (spin of external electrons) in jK coupling for shell 2 in a pair. Could be integer or half-integer.
Type: floating-point number
Constraints: >0
AtomStateShellPairShell2TermLKK¶
K in LK coupling for shell 2 in a pair. Could be integer or half-integer.
Type: floating-point number
Constraints: >0
AtomStateShellPairShell2TermLKL¶
L in LK coupling for shell 2 in a pair. Could be integer or 0.
Type: integer number
Constraints: >=0
AtomStateShellPairShell2TermLKLSymbol¶
Orbital angular momentum symbol in LK coupling for shell 2 in a pair.
Type: integer number
Constraints:
AtomStateShellPairShell2TermLKS2¶
S2 (spin of external electrons) in jK coupling for shell 2 in a pair. Could be integer or half-integer.
Type: floating-point number
Constraints: >0
AtomStateShellPairShell2TermLSL¶
L in LK coupling for shell 2 in a pair. Could be integer or 0.
Type: integer number
Constraints: >=0
AtomStateShellPairShell2TermLSLSymbol¶
Orbital angular momentum symbol in LS coupling for shell 2 in a pair.
Type: string
Constraints:
AtomStateShellPairShell2TermLSMultiplicity¶
Multiplicity (2s+1) for shell 2 in a pair in LS coupling. Positive integer.
Type: integer number
Constraints: >0
AtomStateShellPairShell2TermLSS¶
Spin for shell 2 in a pair in LS coupling. Non-negative integer or half-integer.
Type: floating-point number
Constraints: >=0
AtomStateShellPairShell2TermLSSeniority¶
Seniority for shell 2 in a pair in LS coupling. Non-negative integer.
Type: integer number
Constraints: >=0
AtomStateShellPairShell2TotalAngMom¶
Total angular momentum J for shell 2 in a pair. Could be non-negative integer or half-integer.
Type: floating-point number
Constraints: >=0
AtomStateTermJ1J2¶
J1 or J2 quantum number for atomic core described in J1J2 coupling.
Type: integer number
Constraints:
CollisionBranchingRatio¶
Collision branching ratio
Type: floating-point number
Has DataType suffixes support
Constraints:
CollisionTabulatedDataYLinearSequenceN¶
Number of elements in Linear Sequence
Type: integer number
Constraints:
CrossSectionBandCentre¶
The centre wavenumber, wavelength, etc. of a feature in an tabulated cross section
Type: floating-point number
Has DataType suffixes support
Constraints:
CrossSectionBandModeDeltaVID¶
ID of a normal mode when referenced in the assignment of a band in an assigned cross section
Type: string
Constraints:
CrossSectionBandModeName¶
A string, optionally identifying a band in an assigned cross section, e.g. “asymmetric stretch”
Type: string
Constraints:
CrossSectionBandWidth¶
The width of an assigned feature in a tabulated cross section (in units of wavenumber, wavelength, etc.)
Type: floating-point number
Has DataType suffixes support
Constraints:
CrossSectionDescription¶
A string describing the cross section being given in a CrossSection element, e.g. ‘IR absorption cross section’
Type: string
Constraints:
CrossSectionEnvironment¶
Reference to an Environment ID describing the environment applicable to this cross section
Type: string
Constraints:
CrossSectionSpecies¶
A reference to the ID of a species contributing to this cross section
Type: string
Constraints:
CrossSectionX¶
A list of whitespace-delimited values of the independent variable (e.g. wavelength) against which the cross section is given
Type: string
Constraints:
CrossSectionXError¶
An error (accuracy) applying to each and every data point in the Cross section independent variable data series
Type: floating-point number
Constraints:
CrossSectionXErrorList¶
A list of errors (accuracy values), separated by whitespace, one for each of the data points listed in the cross section independent variable data series (e.g. wavenumber)
Type: string
Constraints:
CrossSectionXLinearCount¶
The length of the linear series X_i = initial + increment * i giving the independent variable against which the cross section is given when this data series is an evenly-spaced series of values.
Type: integer number
Constraints:
CrossSectionXLinearIncrement¶
The increment step in the linear series X_i = initial + increment * i giving the independent variable against which the cross section is given when this data series is an evenly-spaced series of values.
Type: floating-point number
Constraints:
CrossSectionXLinearInitial¶
The initial value in the linear series X_i = initial + increment * i giving the independent variable against which the cross section is given when this data series is an evenly-spaced series of values.
Type: floating-point number
Constraints:
CrossSectionXName¶
The name of the independent variable against which the cross section is measured (e.g. wavenumber)
Type: string
Constraints:
CrossSectionXUnit¶
The units of the independent variable against which the cross section is measured (e.g. 1/cm)
Type: string
Constraints:
CrossSectionY¶
A whitespace-delimited list of data points comprising the cross section
Type: string
Constraints:
CrossSectionYError¶
A single error (accuracy) value applying to each and every data point of the cross section
Type: floating-point number
Constraints:
CrossSectionYErrorList¶
A white-space delimited list of error (accuracy) values for each data point given for the cross section
Type: string
Constraints:
CrossSectionYLinearCount¶
The length of the linear series Y_i = initial + increment * i, giving the independent variable against which the cross section is given when this data series is an evenly-spaced series of values
Type: integer number
Constraints:
CrossSectionYLinearIncrement¶
The increment in the linear series Y_i = initial + increment * i giving the independent variable against which the cross section is given when this data series is an evenly-spaced series of values
Type: floating-point number
Constraints:
CrossSectionYLinearInitial¶
The initial valie of the linear series Y_i = initial + increment * i, giving the independent variable against which the cross section is given when this data series is an evenly-spaced series of values
Type: floating-point number
Constraints:
CrossSectionYName¶
Name of the Cross Section parameter given (e.g. ‘sigma’)
Type: string
Constraints:
CrossSectionYUnit¶
Units of the cross section (e.g. ‘Mb’, ‘arbitrary’, ‘km/mol’)
Type: string
Constraints:
EnvironmentRef¶
A reference to the ID, of the form ‘Exxx’, identifying the environment referenced here
Type: string
Constraints:
EnvironmentSpeciesConcentration¶
The concentration of a species contributing to an Environment
Type: floating-point number
Has DataType suffixes support
Constraints:
EnvironmentSpeciesMoleFraction¶
The mole fraction of a species contributing to an Environment
Type: floating-point number
Has DataType suffixes support
Constraints:
EnvironmentSpeciesName¶
The name of a species contributing to an Environment
Type: string
Constraints:
EnvironmentSpeciesPartialPressure¶
The partial pressure of a species contributing to an Environment
Type: floating-point number
Has DataType suffixes support
Constraints:
EnvironmentSpeciesRef¶
The reference to an ID of a species contributing to an Environment
Type: string
Constraints:
EnvironmentTemperature¶
Environment temperature
Units: K
Type: floating-point number
Has DataType suffixes support
Constraints: >0
EnvironmentTotalNumberDensity¶
The total number density of particles comprising an Environment
Units: 1/cm3
Type: floating-point number
Has DataType suffixes support
Constraints:
EnvironmentTotalPressure¶
Environment total pressure
Units: Pa
Type: floating-point number
Has DataType suffixes support
Constraints: >=0
FunctionArgumentLowerLimit¶
The lower limit of validity for this argument to the fit or model function
Type: floating-point number
Constraints:
FunctionArgumentName¶
The name of this argument to the fit or model function
Type: string
Constraints:
FunctionArgumentUnits¶
The units of this argument to the fit or model function
Type: string
Constraints:
FunctionArgumentUpperLimit¶
The upper limit of validity for this argument to the fit or model function
Type: floating-point number
Constraints:
FunctionParameterDescription¶
A description of this parameter to the fit or model function
Type: string
Constraints:
FunctionParameterName¶
A name of this parameter to the fit or model function
Type: string
Constraints:
FunctionParameterUnits¶
A units of this parameter to the fit or model function
Type: string
Constraints:
MethodCategory¶
Method category. Allowed values are: experiment, theory, ritz, recommended, evaluated, empirical, scalingLaw, semiempirical, compilation, derived
Type: string
Constraints:
MoleculeBasisState¶
A single basis state in the description of a molecular state as an expansion in some basis
Type: string
Constraints:
MoleculeBasisStates¶
The basis states for a set of molecular states expressed as a linear combination on some basis
Type: string
Constraints:
MoleculeBasisStatesComment¶
A Comment relating to this set of Basis states
Type: string
Constraints:
MoleculeBasisStatesRef¶
One or more source references relating to this set of Basis states
Type: string
Constraints:
MoleculeChemicalName¶
Conventional molecule name, e.g. CO2, NH3, Feh (may not be unique)
Type: string
Constraints:
MoleculeMolecularWeight¶
Units: u
Type: floating-point number
Has DataType suffixes support
Constraints:
MoleculeNormalModeDisplacementVectorComment¶
Comments concerning this normal mode’s displacement vectors
Type: string
Constraints:
MoleculeNormalModeDisplacementVectorRef¶
A reference to the atom in the molecule’s structure to which this displacement vector applies
Type: string
Constraints:
MoleculeNormalModeDisplacementVectorX3¶
The x-component of this atom’s displacement vector
Type: floating-point number
Constraints:
MoleculeNormalModeDisplacementVectorY3¶
The y-component of this atom’s displacement vector
Type: floating-point number
Constraints:
MoleculeNormalModeDisplacementVectorZ3¶
The z-component of this atom’s displacement vector
Type: floating-point number
Constraints:
MoleculeNormalModeElectronicState¶
A reference to the electronic state within which this normal mode applies
Type: string
Constraints:
MoleculeNormalModeHarmonicFrequency¶
The harmonic frequency of a normal mode.
Units: MHz
Type: floating-point number
Has DataType suffixes support
Constraints:
MoleculeNormalModeIntensity¶
Normal mode intensity
Type: floating-point number
Has DataType suffixes support
Constraints:
MoleculeNormalModePointGroupSymmetry¶
The symmetry species of this normal mode within the point group of the molecule in the specified electronic state
Type: string
Constraints:
MoleculeOrdinaryStructuralFormula¶
The ordinary structural formula, as it is usually written, for the molecule
Type: string
Constraints:
MoleculePartitionFunction¶
List of temperatures for which the partition functions are specified.
Type: floating-point number
Constraints:
MoleculePartitionFunctionNSILowestEnergyStateRef¶
Reference to the lowest rovibronic state of the nuclear spin isomer for which the partition functions are specified
Type: string
Constraints:
MoleculePartitionFunctionNSILowestRoVibSym¶
Symmetry of the lowest rovibronic state of the nuclear spin isomer.
Type: string
Constraints:
MoleculePartitionFunctionNSIName¶
Name of the nuclear spin isomer for which the partition functions are specified
Type: string
Constraints:
MoleculePartitionFunctionNSISymGroup¶
Symmetry group in which the symmetry of lowest rovibronic state of the nuclear spin isomer is specified
Type: string
Constraints:
MoleculePartitionFunctionUnit¶
Unit(s) in which the temperatures for partition functions are given
Type: string
Constraints:
MoleculeQNElecStateLabel¶
A label identifying the molecule’s electronic state, e.g. ‘X’, ‘A’, ‘b’
Type: string
Constraints:
MoleculeQNF¶
The molecular state quantum number for total angular momentum including nuclear spin
Type: floating-point number
Constraints:
MoleculeQNF1¶
The molecular state quantum number for angular momentum including hyperfine coupling with one nuclear spin, F1 = J + I1
Type: floating-point number
Constraints:
MoleculeQNF1nuclSpin¶
Identifier for the nucleus coupling its spin to give F1: F1 = J + I1
Type: string
Constraints:
MoleculeQNF2¶
The molecular state quantum number for angular momentum including hyperfine coupling with the second of two nuclear spins: F2 = F1 + I2
Type: floating-point number
Constraints:
MoleculeQNF2nuclSpin¶
Identifier for the second nucleus coupling its spin to give F2: F2 = F1 + I2
Type: string
Constraints:
MoleculeQNFj¶
The Fj quantum number, for some intermediate nuclear spin coupling: Fj = Fj-1 + Ij (j>1), or Fj = J + Ij (j=1)
Type: floating-point number
Constraints:
MoleculeQNFjj¶
The integer j, identifying the order of this nuclear spin coupling where several nuclear spins couple: Fj = Fj-1 + Ij (j>1)
Type: integer number
Constraints:
MoleculeQNFjnuclSpin¶
ID of the nuclear spin coupling to give quantum number Fj
Type: string
Constraints:
MoleculeQNFnuclSpin¶
ID of the nuclear spin coupling to give quantum number F, the total angular momentum (including nuclear spin).
Type: string
Constraints:
MoleculeQNI¶
The total nuclear spin quantum number for a coupled set of identical nuclear spins, I = I1 + I2 + ...
Type: floating-point number
Constraints:
MoleculeQNJ¶
The molecular J quantum number for total angular momentum excluding nuclear spin
Type: floating-point number
Constraints:
MoleculeQNK¶
K is the quantum number associated with the projection of the total angular momentum excluding nuclear spin, J, onto the molecular symmetry axis.
Type: integer number
Constraints:
MoleculeQNKa¶
Ka is the rotational quantum label of an asymmetric top molecule, correlating to K in the prolate symmetric top limit.
Type: integer number
Constraints:
MoleculeQNKc¶
Kc is the rotational quantum label of an asymmetric top molecule, correlating to K in the oblate symmetric top limit.
Type: integer number
Constraints:
MoleculeQNLambda¶
Lambda is the quantum number associated with the magnitude of the projection of the total electronic orbital angular momentum, L, onto the molecular axis.
Type: integer number
Constraints:
MoleculeQNN¶
N is the quantum number associated with the total angular momentum excluding electronic and nuclear spin, N: J = N + S.
Type: integer number
Constraints:
MoleculeQNOmega¶
Omega is the quantum number associated with the projection of the total angular momentum (excluding nuclear spin), J, onto the molecular axis.
Type: floating-point number
Constraints:
MoleculeQNS¶
S is the quantum number associated with the total electronic spin angular momentum.
Type: floating-point number
Constraints:
MoleculeQNSigma¶
Sigma is the quantum number associated with the magnitude of the projection of S onto the molecular axis.
Type: floating-point number
Constraints:
MoleculeQNSpinComponentLabel¶
SpinComponentLabel is the positive integer identifying the spin-component label, Fx, where x=1,2,3,... in order of increasing energy for a given value of J - see Herzberg, Spectra of Diatomic Molecules, Van Nostrand, Princeton, N.J., 1950.
Type: string
Constraints:
MoleculeQNasSym¶
a/s-symmetry: the symmetry of the rovibronic wavefunction, ‘a’ or ‘s’ such that the total wavefunction including nuclear spin is symmetric or antisymmetric with respect to permutation of identical nuclei
Type: string
Constraints:
MoleculeQNelecInv¶
elecInv is the parity of the electronic wavefunction with respect to inversion through the molecular centre of mass in the molecular coordinate system (‘g’ or ‘u’)
Type: string
Constraints:
MoleculeQNelecRefl¶
The parity of the electronic wavefunction with respect to reflection in a plane containing the molecular symmetry axis in the molecular coordinate system (equivalent to inversion through the molecular centre of mass in the laboratory coordinate system), ‘+’ or ‘-‘
Type: string
Constraints:
MoleculeQNkronigParity¶
kronigParity is the ‘rotationless’ parity: the parity of the total molecular wavefunction excluding nuclear spin and rotation with respect to inversion through the molecular centre of mass of all particles’ coordinates in the laboratory coordinate system, ‘e’ or ‘f’
Type: string
Constraints:
MoleculeQNl2¶
For linear triatomic molecules, the vibrational angular momentum quantum number associated with the nu2 bending vibration: l2 = v2, v2-2, ..., 1 or 0
Type: integer number
Constraints:
MoleculeQNli¶
The vibrational angular momentum quantum number, l_i, associated with a degenerate vibrational mode, nu_i: li = vi, vi-2, ..., 1 or 0
Type: integer number
Constraints:
MoleculeQNliMode¶
An integer identifying the degenerate vibrational mode to which the li quantum number belongs
Type: integer number
Constraints:
MoleculeQNparity¶
Total parity: the parity of the total molecular wavefunction (excluding nuclear spin) with respect to inversion through the molecular centre of mass of all particles’ coordinates in the laboratory coordinate system, the E* operation, ‘+’ or ‘-‘
Type: string
Constraints:
MoleculeQNr¶
r is a named, positive integer label identifying the state if no other good quantum numbers or symmetries are known.
Type: integer number
Constraints:
MoleculeQNrotSym¶
rotSym is the symmetry species of the rotational wavefunction, in some appropriate symmetry group.
Type: string
Constraints:
MoleculeQNrotSymGroup¶
The symmetry group used in giving the rotational symmetry species label
Type: string
Constraints:
MoleculeQNv¶
For diatomic molecules, the vibrational quantum number, v
Type: integer number
Constraints:
MoleculeQNvi¶
The vi vibrational quantum number for the ith normal mode
Type: integer number
Constraints:
MoleculeQNviMode¶
An integer identifying the vibrational normal mode for the vi quantum number
Type: integer number
Constraints:
MoleculeQNvibInv¶
vibInv is the parity of the vibrational wavefunction with respect to inversion through the molecular centre of mass in the molecular coordinate system. Only really necessary for molecules with a low barrier to such an inversion (for example, NH3), ‘s’ or ‘a’.
Type: string
Constraints:
MoleculeQNvibRefl¶
vibRefl is the parity of the vibrational wavefunction with respect to reflection in a plane containing the molecular symmetry axis in the molecular coordinate system, ‘+’ or ‘-‘.
Type: string
Constraints:
MoleculeQNvibSymGroup¶
The symmetry group used to specify the vibrational wavefunction symmetry species
Type: string
Constraints:
MoleculeQnCase¶
Case name for the case-by-case molecular state description
Type: string
Constraints:
MoleculeStableMolecularProperties¶
Molecular properties such as molecular weight
Type: string
Constraints:
MoleculeStateAuxillary¶
This attribute should be set to true if and only if a state was added to be referenced as energyOrigin of StateEnergy or lowestEnergyStateRef of Nuclear spin isomer and does not actually match the conditions of a query that produced the document.
Type: string
Constraints:
MoleculeStateEnergy¶
The energy of a molecular state
Units: 1/cm
Type: floating-point number
Has DataType suffixes support
Constraints:
MoleculeStateEnergyOrigin¶
A string identifying where the origin is taken for the energy of this molecular state
Type: string
Constraints:
MoleculeStateExpansionSourceRef¶
One or more source references - these entries should match the sourceID attributes of the Sources.
Type: string
Constraints:
MoleculeStateFullyAssigned¶
A boolean value, asserting that the state is fully assigned (true) or not (false)
Type: string
Constraints:
MoleculeStateID¶
A string, of the form ‘Sxxx’ identifying this molecular state
Type: string
Constraints:
MoleculeStateLifeTime¶
Molecular state lifetime in seconds
Units: s
Type: floating-point number
Has DataType suffixes support
Constraints: >0
MoleculeStateNSILowestEnergyStateRef¶
Reference to the state of this spin isomer having the lowest energy
Type: string
Constraints:
MoleculeStateNSILowestRoVibSym¶
The symmetry species of the rovibronic wavefunction of the lowest state of the nuclear spin isomer
Type: string
Constraints:
MoleculeStateNSIName¶
Spin isomer conventional name, like ‘ortho’,’para’,’meta’,’A’,’E’.
Type: string
Constraints:
MoleculeStateNSISymGroup¶
The symmetry group used by MoleculeStateNSILowRoVibSym
Type: string
Constraints:
MoleculeStateNuclearStatisticalWeight¶
Nuclear statistical weight for a given molecular energy level
Type: integer number
Constraints: >0
MoleculeStateParameterMatrix¶
A space-separated list of values for the matrix. For an arbitrary matrix, it has nrows*ncols entries. For a diagonal matrix there are nrows=ncols entries. For a symmetric matrix there are nrows(nrows+1)/2 entries etc.
Type: string
Constraints:
MoleculeStateParameterMatrixColRefs¶
This is a space-separated list of column names for the parameter matrix, as many as there are columns.
Type: string
Constraints:
MoleculeStateParameterMatrixForm¶
Molecular State parameter on matrix form; the matrix’ form, such as “symmetric”, “diagonal” etc.
Type: string
Constraints:
MoleculeStateParameterMatrixNcols¶
Molecular State parameters in matrix form; number of matrix columns
Type: integer number
Constraints:
MoleculeStateParameterMatrixNrows¶
Molecular state parameter data on matrix form, number of rows in matrix
Type: integer number
Constraints:
MoleculeStateParameterMatrixRowRefs¶
This is a space-separated list of row names for the parameter matrix, as many as there are rows.
Type: string
Constraints:
MoleculeStateParameterMatrixUnits¶
Molecular State parameters, units for data on matrix data form
Type: string
Constraints:
MoleculeStateParameterMatrixValues¶
Molecular State parameter on matrix form; type of matrix values: “real”, “imaginary” or “complex”.
Type: string
Constraints:
MoleculeStateParameterValueData¶
State parameter with a specific value
Type: floating-point number
Has DataType suffixes support
Constraints:
MoleculeStateParameterVectorRef¶
Molecular State parameter reference string giving context.
Type: string
Constraints:
MoleculeStateParameterVectorX3¶
Molecular State parameter vector coordinate X
Type: floating-point number
Constraints:
MoleculeStateParameterVectorY3¶
Molecular State parameter vector coordinate Y
Type: floating-point number
Constraints:
MoleculeStateParameterVectorZ3¶
Molecular State parameter vector coordinate Z
Type: floating-point number
Constraints:
MoleculeStateTotalStatisticalWeight¶
Total statistical weight (degeneracy) for a given molecular energy level
Type: integer number
Constraints: >0
NodeID¶
A unique string for each VAMDC node. For example used for xsams-internal referencing. This MUST be filled.
Type: string
Constraints:
ParticleName¶
Particle name, one of photon, electron, muon, positron, neutron, alpha, cosmic
Type: string
Constraints:
RadTransBroadeningDopplerComment¶
Comments relating to this Doppler broadening process
Type: string
Constraints:
RadTransBroadeningDopplerEnvironment¶
A reference to an Environment ID, describing the environment (in particular, temperature) for this Doppler broadening process
Type: string
Constraints:
RadTransBroadeningDopplerLineshapeName¶
The name of the lineshape resulting from this Doppler broadening process (‘gaussian’, most likely).
Type: string
Constraints:
RadTransBroadeningDopplerLineshapeParameter¶
A parameter to the Doppler lineshape
Type: floating-point number
Has DataType suffixes support
Constraints:
RadTransBroadeningDopplerLineshapeParameterName¶
The name of a parameter for the Doppler lineshape.
Type: string
Constraints:
RadTransBroadeningDopplerMethod¶
A reference to the method by which this Doppler broadening process is determined.
Type: string
Constraints:
RadTransBroadeningDopplerRef¶
A source reference for Doppler broadening process.
Type: string
Constraints:
RadTransBroadeningInstrumentComment¶
Comments relating to instrumental line broadening
Type: string
Constraints:
RadTransBroadeningInstrumentEnvironment¶
The ID of an Environment element, describing the environment of the intstrumental broadening process
Type: string
Constraints:
RadTransBroadeningInstrumentLineshapeName¶
Instrument broadening lineshape name
Type: string
Constraints:
RadTransBroadeningInstrumentLineshapeParameter¶
An instrument broadening lineshape parameter
Type: floating-point number
Has DataType suffixes support
Constraints:
RadTransBroadeningInstrumentLineshapeParameterName¶
The name of a parameter used in the description of an instrument-broadening lineshape.
Type: string
Constraints:
RadTransBroadeningInstrumentMethod¶
A reference to the Method by which the instrument-broadening process is determined.
Type: string
Constraints:
RadTransBroadeningInstrumentRef¶
A Source reference for the instrument-broadening process.
Type: string
Constraints:
RadTransBroadeningNaturalComment¶
Comments relating to this natural (radiative) broadening process
Type: string
Constraints:
RadTransBroadeningNaturalEnvironment¶
The ID of an Environment element, describing the environment of this natural broadening process
Type: string
Constraints:
RadTransBroadeningNaturalLineshapeName¶
The name of the line shape used to describe this natural line broadening
Type: string
Constraints:
RadTransBroadeningNaturalLineshapeParameter¶
A broadening parameter for natural broadening.
Type: floating-point number
Has DataType suffixes support
Constraints:
RadTransBroadeningNaturalLineshapeParameterName¶
The name of natural broadening parameters.
Type: string
Constraints:
RadTransBroadeningNaturalMethod¶
A reference to the Method by which this natural broadening line shape was determined
Type: string
Constraints:
RadTransBroadeningNaturalRef¶
A Source reference for this natural broadening line shape
Type: string
Constraints:
RadTransBroadeningPressureComment¶
Comments relating to this pressure broadening process
Type: string
Constraints:
RadTransBroadeningPressureEnvironment¶
A reference to the Environment element describing the environment (temperature, pressure, composition) of this pressure broadening process
Type: string
Constraints:
RadTransBroadeningPressureLineshapeName¶
The name of the line shape used to describe the line broadening by pressure-broadening.
Type: string
Constraints:
RadTransBroadeningPressureLineshapeParameter¶
A parameter to the pressure-broadened line shape.
Type: floating-point number
Has DataType suffixes support
Constraints:
RadTransBroadeningPressureLineshapeParameterFitArgumentFunction¶
Type: floating-point number
Constraints:
RadTransBroadeningPressureLineshapeParameterFitArgumentLowerLimit¶
Type: floating-point number
Constraints:
RadTransBroadeningPressureLineshapeParameterFitArgumentUpperLimit¶
Type: floating-point number
Constraints:
RadTransBroadeningPressureLineshapeParameterName¶
The name of this parameter to the pressure-broadened line shape.
Type: string
Constraints:
RadTransBroadeningPressureMethod¶
A reference to the Method by which this pressure-broadened line shape was determined.
Type: string
Constraints:
RadTransBroadeningPressureRef¶
A Source reference for this pressure-broadened line shape.
Type: string
Constraints:
RadTransEffectiveLandeFactor¶
Effective Lande factor for a given transition
Type: floating-point number
Has DataType suffixes support
Constraints:
RadTransEnergy¶
The energy of a radiative transition
Type: floating-point number
Has DataType suffixes support
Constraints:
RadTransFrequency¶
Radiative transition frequency.
Units: MHz
Type: floating-point number
Has DataType suffixes support
Constraints:
RadTransLowerStateRef¶
Reference to the lower State of this radiative transition.
Type: string
Constraints:
RadTransProbabilityA¶
The Einstein coefficient for spontaneous radiative de-excitation (emission) A.
Units: 1/s
Type: floating-point number
Has DataType suffixes support
Constraints: >= 0
RadTransProbabilityIdealisedIntensity¶
Type: floating-point number
Has DataType suffixes support
Constraints:
RadTransProbabilityLineStrength¶
Line profile-integrated absorption for transition between two energy levels. Line strength K = hν / 4π (n<sub>1</sub> B<sub>12</sub> - n<sub>2</sub> B<sub>21</sub>)
Units: 1/cm
Type: floating-point number
Has DataType suffixes support
Constraints: >0
RadTransProbabilityLog10WeightedOscillatorStrength¶
Type: floating-point number
Has DataType suffixes support
Constraints:
RadTransProbabilityOscillatorStrength¶
Type: floating-point number
Has DataType suffixes support
Constraints:
RadTransProbabilityWeightedOscillatorStrength¶
Type: floating-point number
Has DataType suffixes support
Constraints:
RadTransShifting¶
The pressure-shifting process for a radiative transition.
Type: string
Constraints:
RadTransShiftingComment¶
Comments relating to this pressure-shifting process.
Type: string
Constraints:
RadTransShiftingEnv¶
A reference to an Environment element giving the environment (pressure, temperature, composition) in which this pressure-shifting process occurs.
Type: string
Constraints:
RadTransShiftingMethod¶
Reference to the Method by which this pressure-shifting process was determined.
Type: string
Constraints:
RadTransShiftingParam¶
Shifting parameter value
Type: floating-point number
Has DataType suffixes support
Constraints:
RadTransShiftingRef¶
Reference to a Source for this pressure-shifting process.
Type: string
Constraints:
RadTransTransitionType¶
A string, ‘excitation’ or ‘deexcitation’, determining whether a radiative transition is given in absorption or emission respectively
Type: string
Constraints:
RadTransWavelength¶
Radiative transition vacuum wavelength
Units: A
Type: floating-point number
Has DataType suffixes support
Constraints:
RadTransWavelengthAirToVac¶
The vactor to convert air wavelength to vacuum
Type: floating-point number
Has DataType suffixes support
Constraints:
RadTransWavelengthEnv¶
The environment reference which the wavelength was measured in
Type: string
Constraints:
RadTransWavelengthVacuum¶
Boolean whether the wavelength is in vacuum (default) or not.
Type: string
Constraints:
RadTransWavenumber¶
Radiative transition wavenumber.
Type: floating-point number
Has DataType suffixes support
Constraints:
SourceCategory¶
Type of publication, e.g. journal, book etc.
Type: string
Constraints: Journal | Book | Proceedings | On-line