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Time-Resolved X-ray Absorption Spectroscopy: An MCTDH Quantum Dynamics Protocol.

Francesco Segatta1, Daniel Aranda2,3, Flavia Aleotti1

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|December 15, 2023
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Summary
This summary is machine-generated.

This study derives expressions for X-ray spectroscopy simulations using quantum dynamics. It simplifies calculations for core-excited molecules by separating time scales, aiding in analyzing molecular systems.

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Area of Science:

  • Computational Chemistry
  • Quantum Dynamics
  • Spectroscopy

Background:

  • Simulating the time evolution of photoexcited molecular systems is crucial for understanding chemical dynamics.
  • X-ray spectroscopy probes electronic structure and dynamics, but simulations can be computationally intensive.
  • Previous work coupled Multiconfiguration Time-Dependent Hartree (MCTDH) quantum dynamics with spectroscopy simulations.

Purpose of the Study:

  • To derive expressions for linear and nonlinear X-ray spectroscopy simulations.
  • To treat the time evolution of photoexcited molecular systems using quantum dynamics.
  • To leverage core-excited/ionized states for simplified response function calculations.

Main Methods:

  • Derivation of expressions for linear and nonlinear spectroscopy simulations in the X-ray window.
  • Application of time-scale separation between core-state lifetime and electronic/nuclear motion.
  • Simulation of X-ray transient absorption spectroscopy (XTA) at the carbon K-edge of pyrene.

Main Results:

  • Recast first- and third-order response functions using properties of core-excited/ionized states.
  • Demonstrated the validity of approximate expressions by comparing them with full quantum dynamics.
  • Successfully simulated XTA spectroscopy for the pyrene molecule.

Conclusions:

  • The derived expressions offer a computationally efficient approach for X-ray spectroscopy simulations.
  • Time-scale separation provides a valid approximation for core-excited molecular systems.
  • This method extends previous quantum dynamics-based spectroscopy simulations to the X-ray regime.