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Determining Partial Atomic Charges for Liquid Water: Assessing Electronic Structure and Charge Models.

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The Iterative Hirshfeld method best predicts partial atomic charges in liquid water, accurately capturing its dipole moment and intermolecular charge transfer. This method offers a pragmatic protocol for quantum chemical charge assignment in aqueous environments.

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Area of Science:

  • Computational Chemistry
  • Physical Chemistry
  • Quantum Chemistry

Background:

  • Partial atomic charges are crucial for understanding electrostatic interactions in liquid water.
  • Existing charge models vary in their ability to represent local molecular environments.
  • The optimal method for assigning partial atomic charges in water remains an open question.

Purpose of the Study:

  • To systematically evaluate and compare seven different electronic structure methods and charge models.
  • To determine the best charge model for predicting properties of liquid water, including dipole moments and charge transfer.
  • To establish a reliable quantum chemical protocol for assigning partial atomic charges in aqueous systems.

Main Methods:

  • Systematic scrutiny of Mulliken, natural population analysis, CHelpG, RESP, Hirshfeld, Iterative Hirshfeld, and Bader charge models.
  • Evaluation of performance in predicting dipole moments of isolated water, clusters, and liquid water.
  • Assessment of charge transfer in water dimer and liquid water using various electronic structure methods.

Main Results:

  • No single charge model fully replicates the dipole moment increase from isolated water to liquid water.
  • The Iterative Hirshfeld method demonstrated superior performance for liquid water, accurately reproducing its experimental dipole moment and showing reasonable charge transfer.
  • Charge model performance is influenced by the chosen density functional and environmental quantum treatment.

Conclusions:

  • The Iterative Hirshfeld method, combined with M06-HF/aug-cc-pVDZ and a 5.5 Å cutoff radius for the quantum region, provides a robust protocol for assigning partial atomic charges in liquid water.
  • Including two solvation shells in calculations is necessary to converge the central water molecule's charges.
  • This study offers a refined approach for accurate molecular modeling of aqueous systems.