Ab initio molecular orbital calculations on hydrogen- and non-hydrogen-bonded complexes. H₂CO·H₂O and H₂CO·H₂S

Abstract

Different complexes between H₂CO and H₂O and H₂CO and H₂S have been investigated using large basis set SCF calculations. It is found that in both cases a hydrogen-bonded complex is the most stable. Estimates of the dispersion contribution to the binding energies have been made. It is found that the dispersion interaction is of the same order of magnitude as the SCF-binding energy for the H₂CO·H₂S complexes. The results are discussed in comparison with matrix infrared spectroscopic data.