Reaction rates for small polyatomic molecules for hot industrial and atmospheric applications
Lead Research Organisation:
University College London
Department Name: Physics and Astronomy
Abstract
The project is to develop a robust methodology for estimating reaction rates for small polyatomic molecules at extreme conditions, such as plasma or hot atmospheres. The methodology will be based on ab initio methods and cover a range of levels of theory and will be included into the computational pipeline developed by Quentemol. The rates will be then included in into the Quentemol database.
Studentship Projects
| Project Reference | Relationship | Related To | Start | End | Student Name |
|---|---|---|---|---|---|
| EP/N509577/1 | 01/10/2016 | 24/03/2022 | |||
| 1962915 | Studentship | EP/N509577/1 | 01/10/2017 | 24/03/2021 | Victoria Clark |
| Description | Time-resolved Fourier transform infrared emission spectroscopy of CO ?v = 1 and ?v = 2 extended bands in the ground X1S+ state produced by formamide glow discharge |
| Organisation | J. Heyrovsky Institute of Physical Chemistry |
| Country | Czech Republic |
| Sector | Public |
| PI Contribution | We were able to calculate the theoretical spectrum for CO formed by formamide glow discharge, and show that it matches well with the experimentally obtained spectrum. Crucially, the experimentalists were theorising that the non-LTE shape of their spectrum was from excited vibrational levels with Boltzmann rotational levels, and we were able to model their hypothesis and show that it fitted very well with the outcome |
| Collaborator Contribution | We did the entire theory section, modelling the experiment and yielding a very similar result |
| Impact | We have a published paper in JQSRT. It was a multidisciplinary collaboration, between experimental chemists in Prague and theoretical physicsts in London |
| Start Year | 2020 |