Integrated software for electron-molecule collisions
Lead Research Organisation:
University College London
Department Name: Physics and Astronomy
Abstract
The majority of the Universe is a weakly ionised plasma and in cooler regions matter is largely molecular. This makes electron -- molecule collisions a key process for both driving chemistry (through dissociative interactions) and emissions (through electron impact excitation). Industrial advances rely heavily on plasma processing and realistic models of technological plasma are dependent on the availability of accurate electron collision cross sections. Cross sections for many key processes, ranging from electron impact rotational excitation (key for studies of giant molecular clouds) to electron collisions with open shell ("radical") species are unavailable from laboratory experiment and must be computed using state-of-the-art theory. In the present Fellowship Dr Bridgette Cooper will construct a unique and comprehensive electron - molecule collision code by combining the power of the Molpro electronic structure code with the world-leading UKRMol (and the newly developed UKRMol+) electron-molecule scattering codes. The resulting code will be able to perform detailed quantum mechanical calculations provide comprehensive data for molecular plasmas including treatment of electron impact vibrational excitation (currently not available), of molecules containing heavy atoms, of larger molecules and of extended energy ranges. A number of technical improvements resulting from the integration of Molpro with UKRMol(+) will also lead to enhanced functionality, accuracy and ease of use.
In collaboration with Quantemol Ltd, a new expert system will be developed which will allow the new code to be run by non-specialists maximizing its use in studies of the whole range of technological and naturally occurring plasmas.
In collaboration with Quantemol Ltd, a new expert system will be developed which will allow the new code to be run by non-specialists maximizing its use in studies of the whole range of technological and naturally occurring plasmas.
Publications
Wang C
(2023)
Identifying molecules with high electrical strength
in Physica Scripta
Wang C
(2021)
Why SF 6 eats electrons: identifying high electrical strength molecules from their electron collision properties
in Journal of Physics B: Atomic, Molecular and Optical Physics
Tennyson Jonathan
(2021)
ExoMol at 10
in ASTRONOMY & GEOPHYSICS
Tennyson Jonathan
(2018)
The ExoMol atlas of cool star and exoplanet molecular opacities
in ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
Su H
(2022)
Electron-impact high-lying N 2 - resonant states
in Physical Review A
Su H
(2023)
Elastic and inelastic low-energy electron scattering from pyridine.
in The Journal of chemical physics
Singh S
(2020)
Electron Scattering Cross Sections for Anthracene and Pyrene.
in The journal of physical chemistry. A
Meltzer T
(2020)
Electron collisions with molecular hydrogen from electronically excited states using the R-matrix method
in Journal of Physics B: Atomic, Molecular and Optical Physics
Meltzer T
(2020)
Benchmark calculations of electron impact electronic excitation of the hydrogen molecule
in Journal of Physics B: Atomic, Molecular and Optical Physics
Mašín Z
(2020)
UKRmol+: A suite for modelling electronic processes in molecules interacting with electrons, positrons and photons using the R-matrix method
in Computer Physics Communications
Laporta V
(2020)
Vibrationally resolved NO dissociative excitation cross sections by electron impact
in Plasma Sources Science and Technology
Jonathan Tennyson
(2018)
The ExoMol Project: Molecular Opacity Calculations at University College London
in Astronomical Society of the Pacific Conference Series
Gupta D
(2020)
Electron scattering studies of BF and BF 2
in Journal of Physics B: Atomic, Molecular and Optical Physics
Gupta D
(2022)
Low-Energy Electron Scattering from c-C4F8
in Atoms
Graves V
(2021)
The efficient calculation of electron impact ionization cross sections with effective core potentials
in The Journal of Chemical Physics
Graves V
(2022)
Calculated electron impact ionisation fragmentation patterns
in Journal of Physics B: Atomic, Molecular and Optical Physics
Ellis-Gibbings L
(2021)
Ionisation of PF 3 : absolute partial electron ionisation cross sections and the formation and reactivity of dication states
in Physical Chemistry Chemical Physics
Ellis-Gibbings L
(2022)
Electron ionisation of cyanoacetylene: ionisation cross sections and dication formation
in Journal of Physics B: Atomic, Molecular and Optical Physics
D A Garcia-Hernandez
(2018)
A New Near-IR C-2 Linelist for an Improved Chemical Analysis of Hydrogen-deficient, Carbon-rich Giants
in Astronomical Society of the Pacific Conference Series
Bartschat K
(2020)
Computational treatment of electron and photon collisions with atoms, ions, and molecules: the legacy of Philip G Burke
in Journal of Physics B: Atomic, Molecular and Optical Physics
Ambalampitiya H
(2021)
Electron Scattering Cross-Section Calculations for Atomic and Molecular Iodine
in Atoms
A E Lynas-Gray
(2018)
Current State of Astrophysical Opacities: A White Paper
in Astronomical Society of the Pacific Conference Series
Description | This project developed a new expert system called QEC for running electron -- molecule collision calculations using a combinations of two specialist codes, MOLPRO and UKRmol+. |
Exploitation Route | Project partner launched QEC (see web link above). The code is now in wide use. |
Sectors | Chemicals,Creative Economy,Electronics,Energy,Environment,Manufacturing, including Industrial Biotechology |
URL | https://www.quantemol.com/software-2/quantemol-ec/ |
Description | The expert system developed has been launched as a product by project partner Quantemol Ltd |
First Year Of Impact | 2020 |
Sector | Chemicals,Digital/Communication/Information Technologies (including Software),Energy,Environment,Manufacturing, including Industrial Biotechology |
Impact Types | Societal,Economic |
Description | Radiative transport modeling in technological plasmas and combustion |
Amount | £360,511 (GBP) |
Funding ID | ST/W000504/1 |
Organisation | Science and Technologies Facilities Council (STFC) |
Sector | Public |
Country | United Kingdom |
Start | 08/2021 |
End | 03/2024 |
Description | Development of molecular R-matrix codes |
Organisation | Charles University |
Country | Czech Republic |
Sector | Academic/University |
PI Contribution | Code development and maintenance |
Collaborator Contribution | Code development and maintenance |
Impact | Joint papers, see publications. Code distributed via github and zenodo. |
Start Year | 2019 |
Description | Quantemol |
Organisation | Quantemol Ltd |
Country | United Kingdom |
Sector | Private |
PI Contribution | Collaboration on research topics |
Collaborator Contribution | money, computer programs, help |
Impact | Quantemol product development |
Title | Quantemol Electron Collisions (QEC) |
Description | A new product, Quantemol Electron Collisions (QEC), was launched by industrial partner Quantemol Ltd based on work performed in this project. |
IP Reference | |
Protection | Protection not required |
Year Protection Granted | 2019 |
Licensed | Yes |
Impact | A new product, Quantemol Electron Collisions (QEC), was launched by industrial partner Quantemol Ltd based on work performed in this project. See http://www.quantemol.com/quantemol-ec/ |
Title | QEC |
Description | QEC is an expert system for performing electron molecule collision calculations based on the UKRMol+ electron molecule collision code and Molpro Quantum Chemistry code. |
Type Of Technology | Software |
Year Produced | 2019 |
Impact | This has been launched as a product by UCL spin out company Quantemol Ltd |
URL | http://www.quantemol.com/quantemol-ec/ |
Title | UKRMol+ |
Description | An electron molecule collsion code: a comprehensive update to UKRMol+ |
Type Of Technology | Software |
Year Produced | 2019 |
Impact | This code is being widely used for new calculations and has been adopted by Quantemol Ltd as the underlying code for their new expert system QEC. |
URL | https://doi.org/10.1016/j.cpc.2019.107092 |