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Three-body potential energy surface for para-hydrogen.

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We developed a new three-body potential energy surface for para-hydrogen molecules. This advanced model improves predictions for condensed para-hydrogen systems compared to existing methods.

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Area of Science:

  • * Computational Chemistry and Physics
  • * Quantum Mechanics
  • * Materials Science

Background:

  • * Accurate modeling of intermolecular interactions is crucial for understanding condensed matter properties.
  • * Existing potentials for para-hydrogen systems often lack accuracy at short ranges.
  • * Three-body interactions significantly influence the behavior of condensed para-hydrogen.

Purpose of the Study:

  • * To develop a novel 3D isotropic ab initio three-body potential energy surface (PES) for the (para-H₂)₃ system.
  • * To accurately describe the interaction energies between three para-hydrogen molecules.
  • * To provide a more reliable theoretical tool for condensed many-body systems of para-hydrogen.

Main Methods:

  • * Ab initio electronic structure calculations using coupled-cluster theory with single, double, and perturbative triple excitations.
  • * Utilizing an augmented correlation-consistent triple zeta basis set with midbond functions.
  • * Constructing the PES with the reproducing-kernel Hilbert space toolkit, incorporating adjustments for short- and long-range behaviors.

Main Results:

  • * The (para-H₂)₃ interaction energies show significant deviations from the Axilrod-Teller-Muto (ATM) potential at short intermolecular separations.
  • * Equilateral triangular configurations of para-H₂ molecules dominate the interaction energy in hexagonal close-packed structures.
  • * The PES approximates a modified ATM potential when two molecules are close and the third is distant.

Conclusions:

  • * The developed ab initio (para-H₂)₃ PES offers a significant improvement over existing potentials.
  • * This new PES, combined with a para-H₂-para-H₂ hindered rotor potential, is expected to outperform effective pair potentials for condensed systems.
  • * The findings provide a more accurate theoretical framework for studying para-hydrogen at the condensed phase.