M Stener et al 2000 J. Phys. B: At. Mol. Opt. Phys. 33 1081 doi:10.1088/0953-4075/33/5/321
M Stener, S Furlan and P Decleva
Show affiliationsThe effect of the choice of the exchange correlation potential on the cross section and asymmetry parameter profiles is analysed. The VWN potential is compared with respect to the LB94, which displays the correct Coulomb tail. The effect of the two possible choices of the electron configuration (ground state, GS, or transition state, TS) is also considered. The comparison with respect to the experimental data shows that in the outer-valence region the VWN TS and the LB94 GS are the best choices for first-row hydrides and N2 , while for core ionization LB94 GS performs much better. The discrepancies in the second-row hydrides are not recovered by the LB94 potential, and are ascribed to the screening effect which can be taken into account by a time-dependent extension of the theory. Because of accuracy and computational economy, LB94 GS appears to be a decidedly superior choice in comparison with the VWN TS potential.
31.15.E- Density-functional theory
33.80.Eh Autoionization, photoionization, and photodetachment
Issue 5 (14 March 2000)
Received 12 November 1999, in final form 6 January 2000
M Stener et al 2000 J. Phys. B: At. Mol. Opt. Phys. 33 1081
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