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Following excited-state chemical shifts in molecular ultrafast x-ray photoelectron spectroscopy

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arxiv 2102.13431 v2 pith:BUV2NCCW submitted 2021-02-26 physics.chem-ph

classification physics.chem-ph
keywords chargetr-xpschemicalallowsenergyexcited-statemolecularphotoelectron
verification ladder T0 review T1 audit T2 compute T3 formal

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The conversion of photon energy into other energetic forms in molecules is accompanied by charge moving on ultrafast timescales. We directly observe the charge motion at a specific site in an electronically excited molecule using time-resolved x-ray photoelectron spectroscopy (TR-XPS). We extend the concept of static chemical shift from conventional XPS by the excited-state chemical shift (ESCS), which is connected to the charge in the framework of a potential model. This allows us to invert TR-XPS spectra to the dynamic charge at a specific atom. We demonstrate the power of TR-XPS by using sulphur 2p-core-electron-emission probing to study the UV-excited dynamics of 2-thiouracil. The new method allows us to discover that a major part of the population relaxes to the molecular ground state within 220-250 fs. In addition, a 250-fs oscillation, visible in the kinetic energy of the TR-XPS, reveals a coherent exchange of population among electronic states.

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