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

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.