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Area of Science:

  • Computational Chemistry
  • Spectroscopy
  • Quantum Dynamics

Background:

  • Nonlinear electronic spectra provide insights into molecular excited-state dynamics.
  • Accurately modeling electronic energy fluctuations and higher excited states is crucial for spectral interpretation.
  • Polycyclic aromatic hydrocarbons like pyrene exhibit ultrafast dynamics.

Purpose of the Study:

  • To develop a computational approach for nonlinear electronic spectra that includes electronic energy fluctuations and higher excited states.
  • To apply this method to the two-dimensional electronic spectra of pyrene.
  • To validate the approach by comparing with experimental data.

Main Methods:

  • Mixed quantum-classical dynamics simulations.
  • Linearly displaced Brownian harmonic oscillator model for correlation functions.
  • Coupling high-lying excited state computations with dynamics simulations.

Main Results:

  • The approach successfully models electronic state fluctuations and realistic lineshapes.
  • Simulated spectra for pyrene at different waiting times show good agreement with experimental data.
  • Unambiguous assignment of excited-state absorption features was achieved.

Conclusions:

  • The developed computational strategy is effective for calculating nonlinear electronic spectra.
  • This method accurately captures the complex dynamics of excited states in molecules.
  • The findings enhance the understanding of pyrene's photophysics and spectral assignments.