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Transferable Potential Function for Flexible H2O Molecules Based on the Single-Center Multipole Expansion.

Elvar Örn Jónsson1, Soroush Rasti2, Marta Galynska1

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Summary

A new flexible water molecule model, SCME/f, accurately describes water clusters and ice properties. It improves upon rigid models by accounting for molecular flexibility and quadrupole moment variations.

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Area of Science:

  • Computational chemistry
  • Molecular modeling
  • Physical chemistry

Background:

  • Accurate molecular models are crucial for simulating water systems.
  • Previous models often treated molecules as rigid, limiting their applicability.
  • Understanding water's flexibility is key to its complex behavior.

Purpose of the Study:

  • To develop a flexible potential function for water molecules.
  • To improve the accuracy of simulations for water clusters and ice.
  • To incorporate dynamic molecular properties into electrostatic models.

Main Methods:

  • Developed the single-center multipole expansion for flexible water (SCME/f).
  • Included variable dipole and quadrupole moments, plus fixed higher multipoles and polarizabilities.
  • Adjusted five parameters to match cluster and ice Ih properties.

Main Results:

  • SCME/f accurately reproduces low-energy isomers of (H2O)n clusters (n=2-6).
  • The model shows good agreement with ice Ih crystal properties.
  • Demonstrates significant improvement over rigid potential functions.

Conclusions:

  • The SCME/f model provides a more realistic description of water interactions.
  • Accurately modeling quadrupole moment variations is essential for cluster and crystal properties.
  • This flexible model advances the simulation of aqueous systems.