A density functional study of the H2O-HOCO complex

We have calculated the structure of the complex between H2O and HOCO. The H 2O-HOCO complex has a relatively large binding energy of 7.1 kcal mol(-1) a t the B3LYP/6-311+S(3df,3pd) level of theory. Structure and vibrational fre quencies were also calculated. Infrared spectroscopy is a possible method f or detection of this complex due to the large shifts in frequency and inten sities relative to the parent monomers of fundamental modes in the complex. These data are used to calculate equilibrium constant for the formation of the complex, as well as rate constants for its dissociation. These data su ggest the formation of the H2O-HOCO complex may compete with HOCO dissociat ion in the OH + CO reaction in the presence of water.