Computational Molecule-Ice Interactions Within the Interstellar Medium

More than two hundred molecular species have been found in the interstellar medium (ISM). Study of the interactions of small molecules and radicals with dust grains carries paramount significance in our understanding of the formation of larger organic molecules found in the ISM and the astrochemical evolution of the ISM. We have computed the binding configurations and energies for 21 small molecules and radicals on crystalline ice surfaces using the density functional theory (DFT). We assessed the accuracy of our methods by comparing our results with available experimental evidence and previously published computational binding energies. Our results showed good agreement with results of higher level of theory