Ab initio LCAO-MO-SCF computations with large Gaussian basis sets have been performed on oxygen hydrides with one to three hydrogen atoms. Both the bond lengths (r) and bond angles (Ø) were varied to produce energy surfaces E(r,Ø). The resulting energies were used to determine ionization potentials and electron, proton, hydrogen, and hydride affinities.
ASJC Scopus subject areas
- Colloid and Surface Chemistry