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Trihydrogen Cation Helium Clusters: A New Potential Energy Surface.

José Bretón1, Javier Hernández-Rojas1, Marta I Hernández2

  • 1Departamento de Física e IUdEA, Universidad de La Laguna, 38200, La Laguna, Tenerife, Spain.

Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|August 23, 2023
PubMed
Summary
This summary is machine-generated.

We developed a new potential energy surface for trihydrogen cation-Helium interactions. This model accurately predicts He clusters doped with trihydrogen cations, revealing a stability anomaly at N=12, consistent with experiments.

Keywords:
PESab initio calculationsdiffusion Monte Carloglobal optimizationintermolecular forces

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Area of Science:

  • Physical Chemistry
  • Computational Chemistry
  • Atomic and Molecular Physics

Background:

  • Accurate modeling of ion-molecule interactions is crucial for understanding chemical processes.
  • Helium clusters doped with molecular ions provide insights into non-covalent interactions and cluster stability.
  • Previous experimental studies have indicated unusual stability in certain doped helium cluster sizes.

Purpose of the Study:

  • To develop a new analytical potential energy surface (PES) for the -He system.
  • To investigate the structural and energetic properties of small helium clusters doped with using advanced simulation techniques.
  • To explain the experimentally observed stability anomaly in -doped helium clusters.

Main Methods:

  • Development of a novel analytical potential energy surface incorporating polarization and exchange-repulsion/dispersion terms.
  • High-level ab-initio calculations were used to fit the parameters of the new PES.
  • Classical and quantum simulation methods, including Basin-Hopping (BH) and Diffusion Monte Carlo (DMC), were employed to explore cluster configurations.

Main Results:

  • A new, accurate PES for the -He interaction was successfully constructed.
  • Global optimization and simulations identified minimum energy configurations for -doped helium clusters ( , N=1-16).
  • A pronounced anomaly in cluster energy was observed for N=12, indicating enhanced relative stability.

Conclusions:

  • The new PES accurately describes the -He interaction, enabling reliable simulations of doped helium clusters.
  • The simulated stability anomaly at N=12 in -doped helium clusters aligns with experimental observations.
  • The findings suggest that the enhanced stability of the N=12 cluster is a key feature of the -He interaction.