UK Molecular R-matrix Codes
The UK Molecular R-Matrix codes are a set of software routines used to calculate the effects of collisions of electrons with atoms and molecules. The R-matrix method is used in computational quantum mechanics to study scattering of positrons and electrons by atomic and molecular targets. The fundamental idea was originally introduced by Eugene Wigner and Leonard Eisenbud in the 1940s.[1][2] The method works by fixed-nuclei approximation, where the molecule's nuclei are considered fixed when collision occurs and the electronic part of the problem is solved. This information is then plugged into calculations which take into account nuclear motion. The UK Molecular R-Matrix codes were developed by the Collaborative Computational Project Q (CCPQ).
Software
The CCPQ and CCP2 have supported various incarnations of the UK Molecular R-matrix project for almost 40 years.[clarification needed] The UK Molecular R-Matrix Group is actually a subgroup of CCP2, and their codes are maintained by Professor Jonathan Tennyson and his group of researchers. Advances in research have shown that the UK Molecular R-matrix codes can be used to explain scattering problems involving light molecular targets.[3]
Quantemol-N (QN) is software that allows the UK molecular R-matrix codes to be employed quickly with reduced set-up times, and is used to model electron-polyatomic molecule interactions. QN is an interface that simplifies the process of using the sophisticated UK molecular R-Matrix codes.[4][5]
It calculates a variety of observables for electron molecule collisions including:
- Zero – high electron energy extension for all cross sections
- Elastic cross-sections
- Electronic excitation cross-sections
- Super-elastic cross-sections
- Quenching cross-sections
- Electron impact dissociation
- Scattering reaction rate
- Arrhenius parameters for reaction rates
- Resonance parameters
- Estimate dissociative electron attachment**
- Differential cross-sections
- Momentum transfer cross-sections
- Electron impact ionisation at all energies**
- Cross-sections for oriented molecules
- Rotational excitation cross-sections
- Elastic photoionization cross-sections
- Inelastic photoionization cross-sections
- Oriented molecule photoionization cross-sections
- Calculations for isotopes
** features not present in standard R-matrix code [4]
References
- ↑ Morgan, Lesley A.; Tennyson, Jonathan; Gillan, Charles J. "The UK molecular R-matrix codes". Computer Physics Communications. 114 (1–3): 120–128. doi:10.1016/s0010-4655(98)00056-3.
- ↑ Burke, P., G. (2011-01-01). R-matrix theory of atomic collisions : application to atomic, molecular and optical processes. Springer-Heidelberg. ISBN 9783642159305. OCLC 739403408. Search this book on
- ↑ Gupta, Dhanoj; Naghma, Rahla; Vinodkumar, Minaxi; Antony, Bobby (2013-12-01). "Electron scattering studies of nitrogen dioxide". Journal of Electron Spectroscopy and Related Phenomena. 191: 71–78. doi:10.1016/j.elspec.2013.10.010.
- ↑ 4.0 4.1 Tennyson, Jonathan; Brown, Daniel B.; Munro, James J.; Rozum, Iryna; Varambhia, Hemal N.; Vinci, Natalia (2007-01-01). "Quantemol-N: an expert system for performing electron molecule collision calculations using the R-matrix method". Journal of Physics: Conference Series. 86 (1): 012001. doi:10.1088/1742-6596/86/1/012001. ISSN 1742-6596.
- ↑ Khamesian, Marjan; Douguet, Nicolas; Fonseca dos Santos, Samantha; Dulieu, Olivier; Raoult, Maurice; Brigg, Will J.; Kokoouline, Viatcheslav (2016-09-13). "Formation of ${\mathrm{CN".^{\ensuremath{-}}$, ${\mathrm{C}}_{3}{\mathrm{N}}^{\ensuremath{-}}$, and ${\mathrm{C}}_{5}{\mathrm{N}}^{\ensuremath{-}}$ Molecules by Radiative Electron Attachment and their Destruction by Photodetachment|url=https://link.aps.org/doi/10.1103/PhysRevLett.117.123001%7Cjournal=Physical Review Letters|volume=117|issue=12|pages=123001|doi=10.1103/PhysRevLett.117.123001}}
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