ABINITIO MOLECULAR-ORBITAL CALCULATIONS ON HYDROGEN-BONDED AND NON-HYDROGEN-BONDED COMPLEXES - H2CO.H2O AND H2CO.H2S

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. © 1979 Taylor & Francis Ltd.