Abstract
The implementation of time-resolved X-ray absorption spectroscopy (XAS) requires pushing the boundaries of traditional theoretical approaches for simulating X-ray spectra. In particular for the XAS of molecules in solution there are numerous examples where it is important to include the effect of the solvent in the analysis of the spectra. Here we present a theoretical investigation of analysing both the EXAFS and XANES of metal complexes, with a particular focus upon PtPOP[∗, 1, 2, 3] and Cu(dmp)2[∗∗, 4, 5], which provide a challenge for theoretical approaches.
© 2012 Optical Society of America
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