GAUSSIAN-TYPE ORBITAL BASIS-SETS FOR THE CALCULATION OF CONTINUUM PROPERTIES IN MOLECULES - THE PHOTOIONIZATION CROSS-SECTION OF H-2

The now well-established L2 techniques applied to the description of t he electronic continuum of small molecules and generally implemented w ith suitable oscillating basis sets are here adapted and used in conne ction with Gaussian type orbital (GTO) functions. As a test, a K-matri x approach associated with extended sets of GTOs is employed to comput e with satisfactory accuracy partial wave phase shifts and both the in tegral and differential photoionization cross sections of the hydrogen molecule. It is apparently possible to greatly extend the range of ap plicability of the usual L2 techniques beyond the limited set of molec ular systems amenable to the one center expansion approximation.