Revealing the electronic structure of transient intermediates in photochemical bond-breaking reactions
Dnr:
NAISS 2023/22-1017
Type:
NAISS Small Compute
Principal Investigator:
Raphael Jay
Affiliation:
Uppsala universitet
Start Date:
2023-11-01
End Date:
2025-01-01
Primary Classification:
10402: Physical Chemistry
Webpage:
Allocation
- Klemming at PDC: 500 GiB
- Crex 1 at UPPMAX: 128 GiB
- Rackham at UPPMAX: 2 x 1000 core-h/month
- Dardel at PDC: 2 x 1000 core-h/month
Abstract
Transition metal complexes in specific photo-activated configurations are capable of breaking bonds within solvent molecules they bind to. The goal of this project is to calculate the electronic structure and corresponding X-ray spectra of such transient intermediates. This will allow to guide the conception of time-resolved experiments and aid in the interpretation of the experimental data.