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Simulating ultrafast transient absorption spectra from first principles using a time-dependent configuration

Arshad Mehmood1,2, Myles C Silfies3, Andrew S Durden1,2

  • 1Department of Chemistry, Stony Brook University, Stony Brook, New York 11794, USA.

The Journal of Chemical Physics
|July 23, 2024
PubMed
Summary
This summary is machine-generated.

We developed a robust method to simulate transient absorption spectroscopy (TAS) signals from first principles. This approach accurately models excited-state proton transfer and relaxation dynamics in molecules like 1'-hydroxy-2'-acetonapthone (HAN).

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Area of Science:

  • Physical Chemistry
  • Computational Chemistry
  • Spectroscopy

Background:

  • Transient absorption spectroscopy (TAS) is a key technique for studying ultrafast photochemical processes.
  • Interpreting TAS data can be challenging due to complex excited-state dynamics.

Purpose of the Study:

  • To present an efficient and robust first-principles method for simulating TAS signals.
  • To accurately model excited-state absorption and stimulated emission (SE) signals.

Main Methods:

  • Utilized time-dependent complete active space configuration interaction (TD-CASCI) for signal computation.
  • Employed ab initio multiple spawning (AIMS) nonadiabatic molecular dynamics simulations.
  • Simulated the TAS signal of 1 -hydroxy-2 -acetonapthone (HAN) and compared with experimental gas-phase data.

Main Results:

  • Successfully simulated the TAS signal of HAN, capturing key dynamic processes.
  • Assigned the rise in SE signal to excited-state proton transfer.
  • Attributed signal decay to relaxation via a twisted conical intersection.

Conclusions:

  • The developed method provides an efficient and robust way to simulate TAS signals.
  • The computational cost is significantly reduced compared to direct AIMS calculations.
  • This approach aids in the interpretation of complex photochemical dynamics.