Methyl Formate and Glycolaldehyde Formation on Interstellar Dirty Ice Mantles

Available material: - Python script to generate the geometries needed for the Eley-Rideal reaction mechanism: the script reads a fort.34 type file, generates a series of geometries in which an atom (or a group of atoms) are displaced along the desired direction (defined through a vector). - fort.34 files (readable by the CRYSTAL software of: i) adsorption complexes of OCH3 and CH2OH; ii) geometries used to compute the PES of the 'radical + CO' reaction via Eley-Rideal mechanism; iii) geometries used to compute the PES of the 'intermediate + H' reaction via Eley-Rideal mechanism iv) reactant, transition state, and product geometries of the 'radical + CO' reaction via Langmuir-Hinshelwood mechanism; v) geometries of the 'intermediate + H' reaction via Langmuir-Hinshelwood mechanism. Both triplet and open-shell singlet geometries of the complex chosen for the study of the hydrogenation process and only open-shell singlet geometries of the product (methyl formate and glicolaldehyde) obtained on the remaining surfaces.