Applied X-ray spectroscopy

Cross Sections

In April and May 2020 the group embarked on a mission to digitise the famous Tabulated Photoionisation Cross Sections from Yeh and Lindau from 1985. Following on from the joy (pain) this process involved a part of the group then repeated the exercise for the Theoretical Photoionization Cross Sections from 1 to 1500 keV from James H. Scofield from 1973. You can find information on both datasets below.

Yeh and Lindau (1985)

We digitised the full tabulated atomic subshell photoionisation cross sections calculated by J.J Yeh and I. Lindau (1985). The original paper from Yeh and Lindau can be found here. These data were calculated using the Hartree-Fock-Slater one-electron central potential model for all elements 1 ≤ Z ≤ 103. Cross sections were calculated for selected atomic orbitals for the following photon energies: 10.2 eV (H), 16.7 eV (Ne I), 21.2 eV (He I), 26.8 eV (Ne II), 40.8 eV (He II), 80 eV, 132.3 eV (Y Mζ), 151.4 eV (Zr Mζ), 200 eV, 300 eV, 600 eV, 800 eV, 1041.0 eV (Na K⍺), 1253.6 eV (Mg K⍺), 1486.6 eV (Al K⍺) and 8047.8 eV (Cu K⍺).

Data Files

Below you can find digitised files (or links to them) in a range of formats (.xlsx, .csv and .opju). Let us know, if you require a format we don’t yet list and we will do our best to provide it.

Excel file (.xlsx) containing data of all 103 elements as individual tabs:

Zip file of individual .csv files for each element (located on dropbox).

Origin file (.opju) containing data of all elements as individual work sheets (located on dropbox).

References and Citations

If you end up using any of the provided files, please cite the original paper:

J.J. Yeh, I. Lindau, Atomic subshell photoionization cross sections and asymmetry parameters: 1 ⩽ Z ⩽ 103, Atomic Data and Nuclear Data Tables, Volume 32, Issue 1, 1985, Pages 1-155, ISSN 0092-640X, https://doi.org/10.1016/0092-640X(85)90016-6.

We would also be grateful, if you could cite the digitised version to give credit to the hard and painstaking work that the group have put in:

C. Kalha, N. K. Fernando, C. Vigil Hernandez, E. E. Kurtulus, J. Li, Y. Zhou, A. Regoutz, Digitisation of Yeh and Lindau Photoionisation Cross Section Tabulated Data, 2020, figshare, Dataset, https://doi.org/10.6084/m9.figshare.12389750.v2.

Scofield (1973)

We digitised the full tabulated photoionisation cross section data calculated by James H. Scofield (1973). The original report from Scofield can be found here. These data were calculated treating electrons relativistically in a Hartree-Slater central potential for all elements 1 ≤ Z ≤ 101 for selected, varying photon energies from 1 to 1500 keV.

Data Files

Below you can find digitised files (or links to them) in a range of formats (.xlsx, .csv and .opju). Let us know, if you require a format we don’t yet list and we will do our best to provide it.

Excel file (.xlsx) containing data of all 101 elements as individual tabs:

Zip file of individual .csv files for each element (located on dropbox).

Origin file (.opju) containing data of all elements as individual work sheets (located on dropbox).

Table A1

In addition to the tabulated cross section data we have also digitised the Hartree-Fock normalizations and binding energies in Table A1 of the paper.

Below you can find digitised files (or links to them) in a range of formats (.xlsx, .csv and .opju). Let us know, if you require a format we don’t yet list and we will do our best to provide it.

Excel file (.xlsx) containing data the data for 54 elements as individual tabs:

Zip file of individual .csv files for each element (located on dropbox).

Origin file (.opju) containing data of all elements as individual work sheets (located on dropbox).

References and Citations

If you end up using any of the provided files, please cite the original paper:

J.H. Scofield, Theoretical photoionization cross sections from 1 to 1500 keV, Technical Report UCRL-51326, Lawrence Livermore Laboratory, 1973, https://doi.org/10.2172/4545040.

We would also be grateful, if you could cite the digitised versions to give credit to the hard and painstaking work that the group have put in:

C. Kalha, N. K. Fernando, A. Regoutz, Digitisation of Scofield Photoionisation Cross Section Tabulated Data, 2020, figshare, Dataset, https://doi.org/10.6084/m9.figshare.12967079.v1.

C. Kalha, N. K. Fernando, A. Regoutz, Digitisation of Scofield Hartree-Fock Normalizations and Binding Energies Tabulated Data, 2020, figshare, Dataset. https://doi.org/10.6084/m9.figshare.13057904.v1

Disclaimer, Contact and Thanks

Whilst we have done our best to accurately digitise the data and have had an internal peer review process in place, we cannot guarantee that the documents are error free. If you find any mistakes or have any queries or suggestions regarding the dataset, please contact Anna via email (a.regoutz – AT – ucl.ac.uk). We will ensure to update the files on our group website and on figshare, if necessary.

Finally, the group is very grateful to Prof. Lindau for agreeing to make the original Yeh and Lindau dataset available to the community in a, we hope, easily accessible format. Our gratitude also goes to Joe Nilsen and Anne Starck from Lawrence Livermore National Laboratory who helped to obtain permission to digitise the Scofield dataset. We thank Francesco Borgatti from CNR- ISMN, Bologna, Italy, for sharing his existing version of digitised Scofield values on which we built the current set of Scofield files

Galore

Galore is a package that applies cross-sectional weighting and broadening to data from ab-initio calculations. Further details about Galore are discussed in this paper. Galore currently implements photoionisation cross section values for high energy photons (1-1500 keV) calculated by Scofield (1973) and already implements cross sections for Al K⍺ (XPS) and He II (UPS) energies taken from the Yeh and Lindau dataset. We are currently working on integrating the full dataset from Yeh and Lindau into the Galore software package. So watch this space!