Understanding the formation of molecules under conditions relevant to interstellar chemistry is fundamental to characterize the chemical evolution of the universe. Using reactive molecular dynamics simulations with model-based or high-quality potential energy surfaces provides a means to specifically and quantitatively probe individual reaction channels at a molecular level. The formation of CO2 from collision of CO(1Σ) and O(1D) is characterized on amorphous solid water (ASW) under conditions typical in cold molecular clouds. Recombination takes place on the sub-nanosecond time scale and internal energy redistribution leads to stabilization of the product with CO2 remaining adsorbed on the ASW on extended time scales. Using a high-level, reproducing kernel-based potential energy surface for CO2, formation into and stabilization of CO2 and COO is observed.
@article{arxiv.2104.11499,
title = {Genesis of Polyatomic Molecules in Dark Clouds: CO$_2$ Formation on Cold Amorphous Solid Water},
author = {Meenu Upadhyay and Marco Pezzella and Markus Meuwly},
journal= {arXiv preprint arXiv:2104.11499},
year = {2021}
}