Microscopic origin of quantum plasticity in small H3+(H2)n (n = 1–3) clusters revealed by path integral molecular dynamics simulations

Abstract

We investigate the microscopic origin of “quantum plasticity,” i.e., flexible molecular geometries induced by nuclear quantum effects, in small H₃⁺(H₂)_n (n = 1–3) clusters using first-principles path integral molecular dynamics simulations. Nuclear quantum effects soften the rotational barriers of the H₂ ligands, stabilizing structurally flexible configurations absent in classical descriptions.