Quantemol-N


Collisions of low-energy electrons with molecules control many aspects of the environment and modern technologies. For example:

  • Initiating plasma etching processes
  • Controlling the action of many lasers
  • Controlling the ignition of internal combustion engines
  • Determining edge effects in fusion plasmas
  • Causing radiation damage in biological tissue
  • Dictating the behaviour of the earth’s ionosphere

Measurements of these collisions are both expensive and difficult to perform, and their theoretical determination requires the use of sophisticated procedures based on the application of quantum mechanics.

The new Quantemol-N (Q-N)code provides an expert interface for driving the highly sophisticated UK molecular R-matrix code. By specifying a few easily determined molecular parameters the user can obtain parameters including collision cross sections, excitation cross sections and rates for electron collisions with molecules specified by the user.

Cross sections for electron-molecule collisions can be easily and rapidly obtained by using Q-N. Q-N applies quantum molecular physics computer codes to provide the world’s most powerful tool to investigate the scattering of electrons from molecules and complex electron recently also photon-transfer reactions. View our 2017 Quantemol-N brochure.

What does the Quantemol-N code do?

It calculates a variety of observables for electron molecule collisions including:

  • Elastic cross-sections
  • Electronic excitation cross-sections (extended to high energies)
  • Super-Elastic cross-sections between excited states
  • Electron impact dissociation
  • Ionisation cross-sections
  • Scattering reaction rate
  • Resonance parameters
  • Dissociative electron attachment
  • Atomic cross-sections
  • Differential cross-sections
  • Momentum transfer cross-sections
  • Liquid state approximation (cutting off the long range interactions)
  • Aligned molecules
  • Rotational excitation cross-sections
  • Photoionisation cross-sections

What are the key advantages of Quantemol-N?

  • Based on the world leading UK molecular R-matrix code: see recent study on the CF3 radical (stacks.iop.org.1367-2630/5/155)
  • Easy to use Java graphical interface
  • Results presented in a flexible, user friendly form

What range of problems can be tackled with Quantemol-N?

  • Closed shell molecules
  • Open shell molecules, ‘radicals’
  • Neutral and positively charged species
  • Molecules with up to 17 atoms tested