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Modeling Multistate Photodynamics of Azobenzene Using Hybrid Computational Scheme.

Michael Filatov Gulak1, Konstantin Komarov2, Daeho Han2,3

  • 1Center for Multidimensional Carbon Materials, Institute for Basic Science (IBS), UNIST-gil 50, Ulsan 44919, Republic of Korea.

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|April 22, 2026
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Summary
This summary is machine-generated.

This study presents a hybrid computational method for modeling molecular dynamics, accurately predicting photoisomerization quantum yields in azobenzene. The new approach reliably describes complex photochemical processes.

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Area of Science:

  • Computational chemistry
  • Photochemistry
  • Molecular dynamics

Background:

  • Nonadiabatic dynamics govern molecular behavior after light absorption.
  • Accurate modeling of excited states is crucial for understanding photochemical reactions.
  • Azobenzene photoisomerization is a key model system for studying these processes.

Purpose of the Study:

  • To develop and validate a hybrid computational scheme for multistate nonadiabatic molecular dynamics.
  • To model the gas-phase photodynamics of trans- and cis-azobenzene.
  • To accurately reproduce experimental quantum yields of photoisomerization.

Main Methods:

  • A hybrid computational scheme combining linear-response and state-averaged methods.
  • Time-dependent density functional theory (TDDFT) for excited states.
  • Ensemble density functional theory for population transfer.
  • Modeling gas-phase photodynamics of azobenzene isomers.

Main Results:

  • The hybrid scheme accurately reproduces the ~2-fold difference in quantum yield for trans-azobenzene photoisomerization.
  • The method successfully models population transfer among electronically excited states.
  • Simulations align with experimental data and other theoretical studies.

Conclusions:

  • The proposed hybrid computational scheme offers a reliable method for simulating multistate photochemical processes.
  • This approach enhances the understanding of molecular photodynamics.
  • The validated protocol can be applied to various molecular systems.