Carboxylic acid dianions (fumarate, maleate and succinate) play a role in coordination chemistry and to some extent also in the biochemistry of body cells. An HZB team at BESSY II has now analysed .
An ultrafast X-ray glance into photoacid electronic structure miragenews.com - get the latest breaking news, showbiz & celebrity photos, sport news & rumours, viral videos and top stories from miragenews.com Daily Mail and Mail on Sunday newspapers.
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IMAGE: The electronic structure of complex molecules can be assessed by the method of resonant inelastic X-ray scattering (RIXS) at BESSY II. view more
Credit: Martin Künsting /HZB
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.