> I don't know why there are no crosssections for Pu-6d, maybe the > original publications say something ...
My understanding is that both Yeh and Lindau (1985) https://doi.org/10.1016/0092-640X(85)90016-6 Trzhaskovskaya et al. (2002) https://doi.org/10.1006/adnd.2002.0886 use electron configurations from isolated atoms (gas phase) for their calculation of the cross sections. Pu has no 6d electron in the gas phase, hence the data on Pu 6d cross section are missing. > However, there are 6d-data for other actinides and I suggest you > create your own Pu-6d set by inter-/extrapolation of the > crosssections of neighbouring atoms. > Or - as a first step - copy the Np / Am 6d data to Pu6d.txt and > calculate the PES spectra. When calculating UPS of PuH3 (Fig.14 of https://doi.org/10.1088/1361-6633/acbe50), I used 6d cross section from Np. A smarter way would indeed be some interpolation of say Pa, U, Np, Cm,.. (there is no Am 6d cross section either). Jindrich On Sun, 12 Oct 2025, 08:56 AM (+0200), Peter Blaha wrote: > Definitely, the 6d states will contribute to the valence XPS. > > I don't know why there are no crosssections for Pu-6d, maybe the > original publications say something .... > > However, there are 6d-data for other actinides and I suggest you > create your own Pu-6d set by inter-/extrapolation of the > crosssections of neighbouring atoms. > Or - as a first step - copy the Np / Am 6d data to Pu6d.txt and > calculate the PES spectra. An average of the two spectra (one with > Np, the other with Am) should be quite good. > > Am 12.10.2025 um 00:18 schrieb Francisco Garcia: > > Dear Users, > > > > Quite recently Bagheri and Blaha have shown that the valence band > > XPS can be obtained by weighting the partial DOS with > > energy-dependent photoionization cross-sections, followed by the > > application of Gaussian broadening instrumentation effects and > > Lorentzian broadening for lifetime effects. > > > > Pu has a valence of 5f^5 6d^1 7s^2, however the cross-section data > > in SRC_pes/Crosssections contains no data on Pu 6d. Should the Pu > > 6d states be ignored in the valence band XPS calculation? > > > > Thanks! > > > > FG > > > > > > _______________________________________________ > > Wien mailing list > > [email protected] > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > SEARCH the MAILING-LIST at: > > http://www.mail-archive.com/[email protected]/index.html > > > _______________________________________________ Wien mailing list [email protected] http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/[email protected]/index.html
