An efficient tool to link X-ray experiments and ab initio theory

The electronic structure of complex molecules and their chemical reactivity can be assessed by the method of resonant inelastic X-ray scattering (RIXS) at BESSY II. However, the evaluation of RIXS data has so far required very long computing times. A team at BESSY II has now developed a new simulation method that greatly accelerates this evaluation. The results can even be calculated during the experiment. Guest users could use the procedure like a black box.

Molecules consisting of many atoms are complex structures. The outer electrons are distributed among the different orbitals, and their shape and occupation determine the chemical behaviour and reactivity of the molecule. The configuration of these orbitals can be analysed experimentally. Synchrotron sources such as BESSY II provide a method for this purpose: Resonant inelastic X-ray scattering (RIXS). However, to obtain information about the orbitals from experimental data, quantum chemical simulations are necessary. Typical computing times for larger molecules take weeks, even on high-performance computers.

Read more on the HZB website

Image: The electronic structure of complex molecules can be assessed by the method of resonant inelastic X-ray scattering (RIXS) at BESSY II

Credit: ¬© Martin K√ľnsting /HZB