X-ray transition energies: new approach to a comprehensive evaluation

Abstract

The authors combine modern theoretical calculations with evaluated selected experimental data to produce a comprehensive data resource of K- and L-x-ray transition and absorption edge energies for all of the elements from neon to fermium. The theoretical and experimental components of this work are the result of programs of parallel development extending over more than 20 years. At each of several progressively more refined comparisons, it was possible to identify theoretical components whose systematic improvement then led to the next level of refinement in comparisons with an increasingly robust experimental reference data set. We have now reached a certain practical limit in what can be undertaken with reasonable levels of theoretical effort. This limit is not very different from the practical level of accuracy that can be meaningfully associated with the experimental data. For the more prominent diagram lines, experiment and theory are concordant with a zero-centered distribution of residuals whose statistical metrics allow the uncertainties to be estimated. For the light elements $\mathrm{}(Z<\mathrm{}20\mathrm{})\mathrm{}$ and the very heavy elements $\mathrm{}(Z>\mathrm{}90\mathrm{})\mathrm{}$ there are significant difficulties, as is also the case for a few isolated elements and transitions for $20<Z<\mathrm{}90.\mathrm{}$ Overall, the results reported here represent improvements over previously available data compilations not only because of their scope but also because of their attempt to offer internal metrics of the database accuracy. The identified regions of difficulty are areas where further experimental work may be directed to see if there may remain theoretical issues that are still unresolved.