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Solvent effects for vertical absorption and emission processes in solution using a self-consistent state specific

Ting-Jun Bi1, Long-Kun Xu1, Fan Wang2

  • 1College of Chemical Engineering, Sichuan University, Chengdu 610065, China. xyli@scu.edu.cn.

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This study introduces a new self-consistent method to accurately model solvent effects on molecular absorption and emission. The approach accounts for nonequilibrium solvent polarization, improving predictions for chemical processes in solution.

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Area of Science:

  • Computational Chemistry
  • Theoretical Chemistry
  • Physical Chemistry

Background:

  • Solvent effects significantly influence molecular spectroscopy.
  • Accurate theoretical modeling of these effects, especially nonequilibrium solvation, remains challenging.

Purpose of the Study:

  • To develop and implement a novel self-consistent, state-specific (SS) method within time-dependent density functional theory (TDDFT) to account for nonequilibrium solvent effects on absorption and emission processes.
  • To provide a robust computational tool for studying molecular behavior in solution.

Main Methods:

  • Developed a nonequilibrium solvation model with constrained equilibrium manipulation.
  • Integrated this model with the polarizable continuum method (PCM) and TDDFT (SS-PCM/TDDFT).
  • Employed a self-consistent procedure to determine the excited state reaction field.

Main Results:

  • Successfully implemented the SS-PCM/TDDFT method in the Q-Chem package.
  • Calculated vertical absorption and emission energies for small molecules in solution.
  • Demonstrated reasonable reproduction of experimental solvent shifts for absorption and emission energies.

Conclusions:

  • The new SS-PCM/TDDFT method effectively models solvent effects in absorption and emission processes.
  • This approach shows promise for studying nonequilibrium phenomena in molecular solutions.
  • The developed code offers a valuable tool for theoretical spectroscopy in condensed phases.