Theoretical Investigation of the Formation of H2CO in the Interstellar Medium: An Example of a Water Assisted Reaction
Résumé
A concerted hydrogen atom transfer mechanism has been derived for the isomerization of trans-HCOH to H2CO. This mechanism has been elucidated by using a variety of ab initio and DFT methods. This work places specific emphasis on the role that water can play as a catalyst for this reaction and the mechanism by which this is achieved. This is of particular importance in the context of the interstellar medium since the presence of water in this reaction reduces the activation energy from ca.30 kcal/mol to less than 1 kcal/mol.