SNIC
SUPR
SNIC SUPR
Theoretical calculations of high-resolution X-ray spectra
Dnr:

SNIC 2018/3-12

Type:

SNAC Medium

Principal Investigator:

Marcus Lundberg

Affiliation:

Uppsala universitet

Start Date:

2018-01-25

End Date:

2019-02-01

Primary Classification:

10407: Theoretical Chemistry

Secondary Classification:

10402: Physical Chemistry

Allocation

Abstract

The aim of the current project is to apply a theoretical approach, based on multiconfigurational wavefunction theory, to model high-resolution X-ray spectra of transition metal catalysts. The method correctly describes both multiplet effects and the effects of spin-orbit coupling. With our recent developments, we are now capable of modeling any X-ray process between bound states, including absorption, emission and inelastic scattering. The approach will be used to understand the electronic structure of transition metal complexes, in both static and time-resolved experiments. One target is to use X-ray spectra to verify catalytic mechanisms in water oxidation, including that of plant photosynthesis.