Time-dependent density functional calculations of molecular photoionization cross sections:: N2 and PH3

A method based on the time-dependent density functional theory (TD-DFT) is proposed to calculate the photoionization cross section employing the explicit continuum wave-function, within a One Center Expansion and B-Splines radial basis set. The LB94 exchange-correlation potential with correct asymptotic behavior is employed. The results obtained for N-2 and PH3 are in excellent agreement with the experimental data and are of comparable accuracy of ab initio methods. A deterioration is still present in the inner valence. For PH3 the effect of TD-DFT is dramatic and recovers completely the Kohn-Sham deficiency. The method has proven efficient for both valence and core ionization. (C) 2000 American Institute of Physics. [S0021-9606(00)30124-6].