PHOTOIONIZATION OF FIRST-ROW AND 2ND-ROW HYDRIDES BY THE B-SPLINE ONE-CENTER EXPANSION DENSITY-FUNCTIONAL METHOD

The recent density functional method based on a one-centre expansion i n B-spline is employed to calculate the photoionization cross section and the asymmetry parameter profiles in the first and second row hydri des HF, HCl, H2O, H2S, NH3 and PH3. All the ionization channels have b een treated, from outer valence up the deep core. The discussion conce rns mainly the effect of the chemical environment upon the profiles. T he asymmetry parameter has been found to be more sensitive than the cr oss section to changes in the electronic structure. The cross section is also sensitive to the atomic contribution of the ionized molecular orbital, and this may help in assignment problems. Comparison with res pect to previous experiments and calculations is also reported. (C) El sevier Science B.V. All rights reserved.