Title:	Wavefunction methods for X-ray processes
DNr:	SNIC 2018/3-575
Project Type:	SNIC Medium Compute
Principal Investigator:	Marcus Lundberg <marcus.lundberg@kemi.uu.se>
Affiliation:	Uppsala universitet
Duration:	2018-12-01 – 2019-12-01
Classification:	10407 10402
Homepage:	http://www.kemi.uu.se/forskning/teoretisk-kemi/forskningsomraden/katalys/
Keywords:

Abstract

X-ray spectroscopy is an element-specific probe that can be used to study transition-metal enzymes and solution catalysts. With new experimental capabilities, it is now possible to collect high-resolution spectral data that directly probe electronic structure. This makes it important to use theoretical methods that include the important spectral effects. We have expanded a method, based on multiconfigurational wavefunction theory, to simulate X-ray spectra of both closed and open-shell systems. In this project we target iron and manganese systems in homogenous and enzymatic catalysis. Simulations of X-ray spectroscopy will be combined with calculations of electron paramagnetic resonance spectroscopy using Orca 4.0.1.