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

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 pathway of HCl. The inclusion of nuclear quantum effects reveals enhanced proton mobility, leading to differences in dissociation behavior compared to classical simulations. Our findings indicate that nuclear quantum effects significantly affect the dissociation dynamics, with the proton more readily transferring to the hydrogen-bond network in the (H2O)49 ice cluster. This study provides insights into the quantum mechanical nature of ionic dissociation in hydrogen-bonded systems and highlights the importance of incorporating nuclear quantum effects for accurate modeling of proton transfer processes in complex environments.