Time-Resolved X-ray Absorption Spectroscopy: An MCTDH Quantum Dynamics Protocol
Francesco Segatta,
Daniel Aranda,
Flavia Aleotti
et al.
Abstract:Expressions for linear and nonlinear spectroscopy simulation in the X-ray window in which the time evolution of a photoexcited molecular system is treated via quantum dynamics are derived. By leveraging on the peculiar properties of coreexcited/ionized states, first-and third-order response functions are recast in the limit of time-scale separation between the extremely short core-state lifetime and the (comparably longer) electronicstate transfer and nuclear vibrational motion. This work is a natural extensio… Show more
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