The semi-empirical form of the Hartree-Fock method, together with the embedded molecular cluster model, was used to calculate the electronic structure and spectroscopic properties of the hydroxyl ion. A study was made of the electronic structure of isolated OH- ions, while taking account of electronic density redistribution and lattice deformation of the nearest neighbors. It was found that the results were in good agreement with experimental observations with regard to orientation, energy of optical absorption, and dipole moment. However, the calculated potential curve of OH- deviated from the experimental curve. The calculated luminescence energy lay between 4.4 and 5.5eV.

A.D.Afanasiev, S.N.Mysovsky: Materials Science Forum, 1997, 239-241, 457-60