Quantemol Ltd is based in University College London initiated by Professor Jonathan Tennyson FRS and Dr. Daniel Brown in 2004.
The company initially developed a unique software tool, Quantemol-N, which provides full accessibility to the highly sophisticated UK molecular R-matrix codes, used to model electron polyatomic molecule interactions.
Being a simulation, this is not a problem for Quantemol-N. Quantemol-Electron Collisions is a python-based software enabling calculations of electron-molecule scattering cross sections using a suite of up to date R-matrix codes (UKRMol+) and other methods such as Binary Encounter Bethe (BEB) model, BEf- scaling and dissociative electron attachment cross-section estimation.
These changes resulted in higher accuracy of calculations and improved usability as molecular geometry optimisation/generation and symmetry identification is performed by Molpro.
Validation of the chemistry sets provided in the database will be based on the foundations of Uncertainty Quantification for calculations of complex systems.
This application helps to gather data which is already in Quantemol-DB related to feedstock gases of the plasma and assemble a new chemistry set and preferred format for downloading or running a Global Model or Boltzmann Solver.
The online global model calculates the reactor averaged particle densities and the electron temperature for a given set of process parameters in plasma.
The Boltzmann Solver is based on the formalism described in S. D. Rockwood, "Elastic and Inelastic Cross Sections for Electron-Hg Scattering from Hg Transport Data", Physical Review A 8, 2348-2358 (1973) and it was extended to a non-uniform energy grid.