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This study introduces localized molecular orbitals (LMOs) for analyzing excited states in molecular systems. LMOs simplify the characterization of local excitons (LEs) and charge transfer excitons (CTEs), improving optoelectronic property understanding.

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Materials Science

Background:

  • Excited states in linked or stacked molecules are crucial for optoelectronic properties.
  • These states manifest as local excitons (LEs) or charge transfer excitons (CTEs).
  • Canonical molecular orbitals (CMOs) delocalize, complicating excited state analysis.

Purpose of the Study:

  • To develop a straightforward method for analyzing excited states using localized molecular orbitals (LMOs).
  • To ensure mathematical equivalence between calculations using LMOs and CMOs.
  • To enhance the accessibility of qualitative and quantitative excited state analysis.

Main Methods:

  • Employing LMOs derived from CMOs after self-consistent field calculations.
  • Utilizing LMOs in configuration interaction singles (CIS), random phase approximation (RPA), and time-dependent density functional theory (TDDFT) calculations.
  • Testing the approach on symmetric and asymmetric dimer systems.

Main Results:

  • Excited state energies and transition moments are numerically identical between LMO and CMO calculations.
  • LMOs provide a more accessible basis for analyzing LE and CTE contributions.
  • The LMO approach is robust and numerically equivalent to CMOs for tested systems.

Conclusions:

  • The LMO approach simplifies the analysis of excited states in molecular systems.
  • This method facilitates the characterization of excitons in complex systems like multichromophores.
  • The approach is valuable for studying electron and excitation energy transfer processes.