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On the Interplay between Electronic Structure and Polarizable Force Fields When Calculating Solution-Phase

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Choosing the right electronic structure method is crucial for accurately calculating charge-transfer (CT) rates. Polarizable force fields significantly impact CT rates with B3LYP but not with Baer-Neuhauser-Livshits (BNL) density functionals.

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Area of Science:

  • Computational Chemistry
  • Physical Chemistry
  • Molecular Dynamics

Background:

  • Accurate calculation of charge-transfer (CT) rates in solution is essential for understanding photochemical and photophysical processes.
  • The choice of electronic structure method and force field significantly influences the accuracy of these calculations.
  • Previous studies have not fully elucidated the interplay between these computational choices.

Purpose of the Study:

  • To investigate the combined effect of electronic structure methods and polarizable vs. nonpolarizable force fields on solution-phase CT rates.
  • To analyze these effects in the context of a carotenoid-porphyrin-C60 molecular triad in tetrahydrofuran (THF).
  • To determine the influence of different density functionals (B3LYP and BNL) on the calculated CT rates.

Main Methods:

  • An integrative approach combining electronic structure calculations and molecular dynamics (MD) simulations.
  • Calculation of Marcus theory rate constants for multiple CT processes.
  • Parameterization of polarizable and nonpolarizable force fields using DFT with B3LYP and BNL functionals.

Main Results:

  • The impact of polarizable force fields on CT rates is highly dependent on the chosen density functional.
  • Significant differences in CT rates were observed between polarizable and nonpolarizable force fields when using B3LYP.
  • Minimal changes in CT rates were found when using the BNL functional with polarizable vs. nonpolarizable force fields.
  • B3LYP's tendency to overstabilize charge-transfer states was identified as the cause for sensitivity to force field choice.

Conclusions:

  • Accurate calculation of charge-transfer rates requires careful consideration of both the electronic structure method and the force field.
  • Polarizable force fields should be used in conjunction with electronic structure methods capable of accurately describing excited charge-transfer states.
  • The Baer-Neuhauser-Livshits (BNL) functional offers a more robust approach for CT rate calculations compared to B3LYP in this context.