GAUSSIAN-TYPE ORBITALS BASIS-SETS FOR THE CALCULATION OF CONTINUUM PROPERTIES IN MOLECULES - THE DIFFERENTIAL PHOTOIONIZATION CROSS-SECTION OF LI-2 AND LIH

The differential cross section of the one-photon ionization of the valence shell of Li2 and LiH is computed ab initio adopting the static-exchange approximation (SEA) and the random phase approximation (RPA). Using large L2 basis sets of polynomial spherical Gaussian-type orbitals (PSGTO) the matrix elements involving the final states in the electronic continuum are computed by a K-matrix based technique which also allows to obtain the phase shifts of the partial wave channels. The results reported here suggest that, with the methods proposed, the generally employed GTO's could advantageously be exploited to evaluate reliable values of the properties of the continuum. © 1995 American Institute of Physics.