Multiple scattering treatment of the solvated electron in water

Abstract

The multiple scattering method of molecular orbital computations has been used to investigate the structure of an (excess) electron in water. The complex considered is a molecular ion consisting of four water molecules, situated on the vertices of a tetrahedron, plus the extra electron; the complex is placed in a dielectric cavity. The calculated excitation energy of 1.77 eV is in good agreement with the experimental value (1.72 eV). The computed equilibrium radius of the complex is in reasonable agreement with previous calculations. Our determination of a second ’’2p’’ state (5e) lying near the b₂ state indicates another mechanism for the asymmetric line broadening of the absorption spectrum. Our computed self−consistent field potentials and charge densities are presented as they can be compared with previous model calculations.