OH + HCl Reaction on the Surface of Ice: An Ab Initio Molecular Dynamics Study.

Abstract

We have investigated the OH + HCl reaction on the surface of ice using Born-Oppenheimer molecular dynamics (BOMD) simulation. The present work revealed that the OH + HCl reaction becomes ∼1 order of magnitude faster on the ice surface compared to the bare reaction. The BOMD simulation also indicates that the Cl radical formed on the ice surface through the title reaction can form two hydrogen bonds at a time with the water molecules present on the ice surface; hence, the Cl radical cannot escape from the ice surface easily.