Become a data contributor
QDB is a project aimed to help the plasma modelling community to work with plasma chemistries effectively and connect researchers generating data and those using the data in their modelling. Creating a clear data structure, rigorous procedures around it will help the community to adhere to standards and facilitate transparency about the data and modelling quality. This is a necessary process in enabling further innovation and work with complex chemistries.
We have a contributor process now in place and invite you to join the project as a data contributor.
The benefits QDB offers to contributors:
Get more citations from people using the data in different plasma research areas
Track downloads and evaluate the impact of the data produced
Get exposure to industry and other researchers who are using your outputs via your profile with bio in QDB
Compare your data with already available or estimated data sets
Benefit from unlimited downloads of other reactions data sets
Enhance your funding applications with our support and featuring QDB as an effective results dissemination tool
If you want to contribute data to QDB, please follow the guidelines below as close as possible, so we can add your data to the database as soon as possible.
Contributing cross sections
To contribute cross sections, please prepare a separate file for each cross section. The file should contain two columns separated by a single white space (no tabs or commas). The first column contains the energy in eV, the second the cross section in cm2. Acceptable formats for the numeric values are simple floats (e.g. 12.54) or scientific notation (e.g. 1.63E-16). Please do not include headers in the files.
If you would like to contribute a set of cross sections, please pack them in an archive. This archive should also contain an additional file identifying the reactions belonging to the files. You can download an example archive for a set of cross-sections here.
Contributing chemistry sets
To contribute a chemistry set, please prepare the following files in an archive:
- A file with cross section data for each reaction using a cross section as described above.
- A file linking these reactions to the files as described above
- A file containing reactions using rate coefficients. More details can be found below
- A file detailing appropriate process parameters, e.g. pressure and power range.
For reactions using rate coefficients, please use the following exemplar format for a reaction with two reactants and two products:
Reactant A + Reactant B -> Product C + Product C A n E
with A,n, and E as parameters for the Arrhenius-Equation:
k(T) = A(T/Tref)ne-E/T
Please use tabs to separate the reaction and the respective parameters. Please take into account
:
- Possible units of A are s-1, cm3s-1, or cm6s-1 depending on the number of reactants.
- For electron collisions, Tref = 1 eV, for heavy particle collisions Tref = 300 K. Should this differ in your set, this will affect the value of A. Please indicate if you are using a different Tref
- The unit of E is eV for electron collisions and K for heavy particle collisions. Please indicate, if you are using different units
- If the same species occurs multiple times as reactant or product, please include them explicitly in the reaction string. For example, for ionization use the reaction string e- + Ar -> e- + e- + Ar+
An example archive can be downloaded here .
Notes on species notation
Examples
- Atoms and ions: `Ar`, `Ne`, `Rb`, `Ti+`, `Mn+4`, `I-`, `O-2`, etc. Note that for charges |z| > 1 the charge is written ±z, not z±.
*
Molecules and molecular ions: `CH4`, `Ar`, `XeH+`, `HCl`, `CrO4-2`, `C2H5OH`, etc. Note that the stoichiometry "subscript" does not follow an underscore character, `_`.
- More complex species: moieties can be included in parentheses, for example `CH3C(CH3)2CH3`.
- Please use 'e-' for electrons.
- Photons are indicated as `hν` or `hv`.
Notes on states notation
Atomic electronic configurations
- Configurations are specificed as a `.`-separated sequence of atomic orbitals specified as, for example: `1s2`, `1s2.2s2.2p6`, etc.
- Noble gas shortcuts are permitted, e.g. `[Ar].4s2.3d10.4p5`.
Atomic term symbols
- The spin multiplicity (2S+1) and total electronic orbital angular momentum (L) letter are mandatory, as in: `3P`, `1S`, ...
- Spin-orbit levels are specified after an underscore, with half-integer values of J written as fractions, for example: `3P_1/2`, `1S_0`. An odd-parity label, if specified, must follow the letter representing L: `2Po_1/2`.
Molecular term symbols
- The spin multiplicity (2S+1) and orbital symmetry letter are mandatory, as in: `2A"`, `3Π`, `A1g`, `1Σ+`,`2Σ-`, etc. Please use greek letter names in capitals instead of the letter itself: `3PI`, `1SIGMA+`, `2DELTA`.
- Orbital parity labels follow these components: `1SIGMA+u`, `3DELTAg`, and so on.
- Ω, the component of the total electronic angular momentum along the internuclear axis may be given in signed, fractional form after an underscore if appropriate (e.g. Hund's case (a) linear molecules): `4PI_-3/2`, `3PIg_0`, etc.
- If an electronic term label is given, it precedes the term, which should be wrapped in parentheses: `X(3PI)`, `b(4PI_-3/2)`, `A'(1A1g_0)`...
Rotational states
- Specify the total rotational quantum number as J with half-integer values expressed in fractional form: `J=0`, `J=3/2`.
- Generic rotational excitation is denoted as `J=*`.
Vibrational states
- Diatomic vibrational states may be specified with a single quantum number: `v=0`, `v=1`, etc.
- Vibrational states of polyatomic molecules are denoted in the normal mode formulation as e.g. `v1`, `v1+v4`, `3v2+v3`.
- Generic vibrational excitation for any molecule is denoted `v=*`.
Generic excited states
- Generic excited states are denoted `*`, `**` or `***
- It is also possible to number them: `1*`, `2*`, ...
