Intramolecular Vibrations in Excitation Energy Transfer: Insights from Real-Time Path Integral Calculations

Sohang Kundu, Nancy Makri

Research output: Contribution to journalReview articlepeer-review


Excitation energy transfer (EET) is fundamental to many processes in chemical and biological systems and carries significant implications for the design of materials suitable for efficient solar energy harvest and transport. This review discusses the role of intramolecular vibrations on the dynamics of EET in nonbonded molecular aggregates of bacteriochlorophyll, a perylene bisimide, and a model system, based on insights obtained from fully quantum mechanical real-Time path integral results for a Frenkel exciton Hamiltonian that includes all vibrational modes of each molecular unit at finite temperature. Generic trends, as well as features specific to the vibrational characteristics of the molecules, are identified. Weak exciton-vibration (EV) interaction leads to compact, near-Gaussian densities on each electronic state, whose peak follows primarily a classical trajectory on a torus, while noncompact densities and nonlinear peak evolution are observed with strong EV coupling. Interaction with many intramolecular modes and increasing aggregate size smear, shift, and damp these dynamical features.

Original languageEnglish (US)
Pages (from-to)349-375
Number of pages27
JournalAnnual Review of Physical Chemistry
StatePublished - 2022


  • coherence
  • excitation energy transfer
  • exciton-vibration
  • path integral
  • quantum dynamics
  • system-bath

ASJC Scopus subject areas

  • General Chemistry
  • Physical and Theoretical Chemistry


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