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February 28, 2026Physical Chemistry Chemical Physics0 citations

Microscopic origin of quantum plasticity in small H 3 + (H 2 ) n ( n = 1–3) clusters revealed by path integral molecular dynamics simulations

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KNK NishikawaHTHikaru TanakaKKKazuaki Kuwahata

Key Points

  • The research aims to understand the role of nuclear quantum effects in small H3+ clusters and their impact on molecular dynamics.
  • Utilized path integral molecular dynamics simulations to model small H3+ clusters.
  • Focused on clusters with varying numbers of H2 ligands (n = 1–3).
  • Analyzed the effects of nuclear quantum phenomena on ligand rotation.
  • Nuclear quantum effects significantly facilitate H2 rotation within the clusters.
  • The elongation of the H3+–H2 distance is a key mechanism for enhanced ligand movement.

Abstract

Path integral molecular dynamics simulations reveal the origin of quantum plasticity in small H 3 + (H 2 ) n clusters, showing that nuclear quantum effects facilitate ligand H 2 rotation via elongation of the H 3 + –H 2 distance.

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Cite This Study

Nishikawa et al. (2026) studied this question.

synapsesocial.com/papers/69a286370a974eb0d3c010ddhttps://doi.org/10.1039/d6cp00022c
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