The overall goal of this project is to understand valence electron and vibrational motion following metal-to-metal charge transfer (MMCT) excitation in the following mixed valence complexes dissolved in aqueous solution. The project objectives are (i) to observe the time-dependent re-arrangement of <i>d</i> electrons across two transition metal sites and the bridging ligand following photoinduced MMCT excitation on a sub-50 fs timescale using femtosecond X-ray pulses generated at LCLS (ii) to simulate femtosecond X-ray absorption and emission spectra of solvated, photo-excited, transition metal mixed valence complexes (iii) to determine the role of coupled electronic and vibrational motions during ultrafast photoinduced charge transfer. This talk will focus on our theoretical efforts to interpret the experimentally observed spectra and to simulate and predict transient spectroscopic signatures on the femtosecond timescale.

Exploring electron delocalization on the femtosecond timescale

254th National Meeting (2017)

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