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Simulating Vibronic Spectra without Born-Oppenheimer Surfaces.

Kevin Lively1, Guillermo Albareda1,2,3, Shunsuke A Sato1,4

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This study presents an efficient first-principles method for simulating molecular vibronic spectra. The approach accurately captures quantum effects and shows promise for complex systems.

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Area of Science:

  • Quantum chemistry
  • Computational spectroscopy
  • Molecular dynamics

Background:

  • Simulating linear vibronic spectra often requires computationally expensive multiple potential energy surfaces.
  • Accurate modeling of vibronic coupling is crucial for understanding molecular properties and reactions.

Purpose of the Study:

  • To develop and validate an efficient first-principles method for simulating linear vibronic spectra.
  • To investigate the performance of mean-field and beyond-mean-field dynamics for vibronic spectra simulation.
  • To apply the methodology to a realistic system, benzene, and compare with experimental data.

Main Methods:

  • First-principles calculations without explicit multiple Born-Oppenheimer potential energy surfaces.
  • Mean-field and beyond-mean-field dynamics techniques.
  • Time-dependent density functional theory (TD-DFT) at the multitrajectory Ehrenfest level for benzene absorption spectrum simulation.

Main Results:

  • The beyond-mean-field dynamics accurately captured vibronic structure and quantum Franck-Condon effects for H2.
  • Simulations of benzene's full-dimensionality absorption spectrum showed good qualitative agreement with experiment.
  • Significant spectral reweighting was observed compared to single-trajectory Ehrenfest dynamics.

Conclusions:

  • The developed method offers an efficient alternative for simulating linear vibronic spectra.
  • The approach accurately accounts for quantum effects like vibronic coupling.
  • This work lays the groundwork for nonlinear spectral calculations and applications in complex molecular systems.