Response function study of CO photoionization: ab initio SCF and density functional results

The photoionization of CO is studied with ab initio and density functional theory (DFT) methods. The interactive channel and separate channel random p hase approximation with polynomial Gaussian type orbitals is employed for a b initio calculations. The DFT method employed consists in the time-depende nt version of the theory (TD-DFT) employing a basis set of B-spline functio ns. The performances of the two theoretical methods are compared to each ot her and with experimental data. The two methods are both competitive for an accurate description of the phenomenon. (C) 2001 Elsevier Science B.V. All rights reserved.