Trajectory-averaged MR-ADC simulations reproduce the transient carbon K-edge X-ray absorption of acetylacetone and assign the early-time and 7-10 picosecond features to specific nuclear geometries and triplet core excitations.
Natural transition orbital analysis assigns peak 1 pre- dominantly to a C3 1s excitation into a singly occupiedπ-type or- bital delocalized across the central conjugated framework
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Decoding Transient X-ray Absorption Spectra of Acetylacetone With Multireference Algebraic Diagrammatic Construction Theory
Trajectory-averaged MR-ADC simulations reproduce the transient carbon K-edge X-ray absorption of acetylacetone and assign the early-time and 7-10 picosecond features to specific nuclear geometries and triplet core excitations.