It calculates a variety of observables for electron molecule collisions including:-
- Elastic cross sections
- Excitation and dissociation cross sections
- Momentum transfer cross sections
- Resonance parameters
- Radial charge density calculation.
- Dissociative electron attachment cross-sections calculation.
- Ionisation cross sections
- Differential cross sections
- Momentum transfer cross sections
- Vibrational excitation cross sectionsross sections
- 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.
- Closed shell molecules.
- Open shell molecules, ‘radicals’.
- Neutral and positively charged species.
- Molecules with up to 17 atoms tested.
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 lasers.
- Controlling the ignition of internal combustion
- 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 code provides an expert interface for driving the sophisticated UK molecular R-matrix code. By specifying a few easily determined molecular parameters the user can obtain collision cross sections, excitation cross sections and rates for electron collisions.
A study on the key benchmark molecule, water, gave results more accurate than obtainable experimentally [Faure et al, J. Phys. B: At. Mol. Opt. Phys 37, 801-807 (2004)]. Experimentally the problem is to measure the very large cross section at low angles. The analysis will apply to any molecule with a large dipole moment.
License and support fee apart from use of the software include installation, introductory training, annual support with 24 hours reply to your request. Quantemol Ltd team deals with your request as soon as possible and we target to get back with a solution withing 4 working days. Also you are updated with new versions of the Quantemol software during your license term. Therefore you can be sure that using a cutting edge technologies with Quantemol.
Quantemol comes with a full hyperlinked help file system, as well as a tutorial which guides new users through a calculation step-by-step.
With every new version of Quantemol software we carry on to improve interface and make it even more use friendly. Very simple inputs are used for all applications and outputs are usually presented in a convenient text or graphical format. We have a special options of manual tuning of the program for advanced users.
We can organize a web-demonstration of Quantemol applications when you can find out more about Quantemol and see how program actually work. After you buy a license we arrange an introducing training session for users as well as we are always in touch with clients and ready to answer any kinds of questions.
To order a web demonstration please e-mail email@example.com or give us a call on +44(0)207 679 34 76.
Single workstation software licence allows only one user at a time to use the software. In principle software with this licence can be installed on a single computer and allow different people connect to it and use software at different times.
Site licence is a licence allowing use the software by multiple numbers of users in the site, simultaneously, on multiple computers.
A research group licence allows any member of the group holding the licence to use the program.
The Enterprise Edition of Quantemol-N includes several additional features not included in the standard edition. These include, but are not limited to, a parallel code and command line functionality (including the ability to run all job files in a directory as a batch).