ELECTRONIC MOLECULAR-PROPERTIES BY MANY-BODY GREENS FUNCTION METHOD - LIH AND H2O

The Dyson equation for the one-body Green's function is solved, in a finite basis representation, using an approximated optical potential derived from its functional derivative expression. Some undesirable features of this approximation are discussed and different techniques used to carry out the computations are examined.Results are reported for the ground-state energy, dipole moment, ionization potentials and some of the electron affinities of LiH and H2O. The calculated ionization spectrum of the latter molecule displays some interesting characteristics which seem to agree with the available experimental data.