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Simulating Molecular Single Vibronic Level Fluorescence Spectra with Ab Initio Hagedorn Wavepacket Dynamics.

Zhan Tong Zhang1, Jiří J L Vaníček1

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This study introduces an efficient Hagedorn wavepacket method for simulating molecular fluorescence spectra. The new approach accurately predicts single vibronic level (SVL) spectra from various initial states, matching experimental data.

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Area of Science:

  • Computational Chemistry
  • Molecular Spectroscopy
  • Quantum Dynamics

Background:

  • Simulating molecular fluorescence spectra is crucial for understanding photophysical processes.
  • Accurate prediction of single vibronic level (SVL) spectra requires methods that account for vibrational complexities.
  • Existing methods may struggle with arbitrary initial vibrational states or complex molecular systems.

Purpose of the Study:

  • To develop and present a practical, ab initio time-dependent method for efficient simulation of SVL fluorescence spectra.
  • To apply this method to polyatomic molecules, starting from arbitrary initial vibrational levels.
  • To validate the method's accuracy against experimental data and previously reported simulations.

Main Methods:

  • Utilized Hagedorn wavepackets for efficient simulation of molecular dynamics.
  • Employed wavepacket dynamics on a 66-dimensional harmonic potential energy surface.
  • Constructed the potential energy surface using density functional theory (DFT) calculations.
  • Incorporated mode distortion and mode mixing (Duschinsky rotation) within the harmonic approximation.

Main Results:

  • Successfully computed SVL fluorescence spectra for anthracene from multiply excited vibrational levels.
  • Reproduced previously reported simulation results for singly excited levels (e.g., 121, 1̅1̅1).
  • Achieved good agreement between computed spectra and experimental data for various initial states.
  • Demonstrated that all spectra can be obtained from a single wavepacket trajectory, enhancing computational efficiency.

Conclusions:

  • The Hagedorn wavepacket method provides an efficient and accurate approach for simulating SVL fluorescence spectra.
  • The method effectively handles vibrational complexities like mode distortion and mixing.
  • This technique offers a practical tool for studying photophysics in polyatomic molecules from diverse initial vibrational conditions.