Vera Krewald (TU Darmstadt)

09:30 - 10:00

Abstract

Vera Krewald

TU Darmstadt

The use of ensembles, for instance from molecular dynamics simulations or Wigner sampling, has received increasing attention over the past years. The central idea is to perform single point calculations at a high electronic structure level of theory on a representative set of geometric structures at a given temperature. Very often, superior results are obtained in comparison to the established approach of predicting the property of interest for a single optimised structure. In this talk, we will showcase the effect of using ensembles for predicting the infrared spectra of 1,1′-diazidoferrocene, to represent the temperature dependence of quadrupole splitting values obtained from Mössbauer spectroscopy, and to analyse the electron transfer paths and their implications for the intervalence charge-transfer band of a mixed-valent ruthenium complex, the Creutz–Taube ion.