Molecular Orbital Theory of the Hydrogen Bond. II. Dimers Containing H2O2 and H2O

Publisher Website
Google Scholar
Abstract
Ab initio minimal basis LCAOSCF molecular orbital calculations have been performed on (H2O2)2 and on the mixed H2O–H2O2 dimers. The equilibrium structures and energies of these dimers are presented and analyzed. A cyclic structure is predicted to be most stable for (H2O2)2, while open chain structures are predicted for the mixed dimers. The effect of dimerization on the trans barrier to internal rotation in H2O2 is also discussed.