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Area of Science:

  • Computational chemistry
  • Theoretical chemistry
  • Quantum mechanics

Background:

  • Frozen-density embedding theory (FDET) typically uses molecular electron densities (ρB(r)) from the Born-Oppenheimer approximation to model environmental effects.
  • The ensemble averaged density (〈ρB〉(r)) is an alternative representation admissible within FDET.

Purpose of the Study:

  • To investigate the feasibility of using an ensemble averaged density in FDET for solvent effect calculations.
  • To evaluate the impact of approximating solvent effects by evaluating observables at the ensemble averaged density.

Main Methods:

  • Employed frozen-density embedding theory (FDET).
  • Utilized ensemble averaged electron densities (〈ρB〉(r)) as a representation of the solvent environment.
  • Introduced an approximation: replacing ensemble averaged observables with observables evaluated at the ensemble averaged density.
  • Calculated the solvatochromic shift for hydrated acetone.

Main Results:

  • The approximation of using ensemble averaged density negligibly affects the solvatochromic shift in hydrated acetone's absorption.
  • The proposed model offers a continuum solvent representation that captures local solvent structure.
  • The method is suitable as a post-simulation analysis tool for atomistic simulations.

Conclusions:

  • The ensemble averaged density is a viable and effective component in frozen-density embedding theory.
  • Approximating solvent effects using ensemble averaged densities is computationally efficient with minimal impact on key observables.
  • This approach provides a valuable tool for understanding solvent effects in complex molecular systems.