Nuclear Quantum Effects in the Ionic Dissociation Dynamics of HCl on the Water Ice Cluster.

ABSTRACT: Nuclear quantum effects play a significant role in the dissociation dynamics of HCl ions during collisions with the (H₂O)₄₉ ice cluster. These effects become particularly important when analyzing proton transfer, tunneling, and zero-point energy contributions during the dissociation process. In this study, we investigate the dissociation behavior of HCl when colliding with the (H₂O)₄₉ ice cluster, focusing on the influence of the nuclear quantum effects on the proton transfer mechanism, ionic dissociation rates, and subsequent solvation dynamics. Through a combination of classical molecular dynamics (MD) and ring-polymer molecular dynamics (RPMD) simulations, we explore how quantum fluctuations in the proton's position alter the dissociation path

SUBMITTER: Murakami T 

PROVIDER: S-EPMC11820938 | biostudies-literature | 2025 Jan

REPOSITORIES: biostudies-literature