Quantitative reconstruction of atomic orbital densities of neon from partial cross sections
Phys. Rev. A, 109 (1):
012814 (23.01.2024)DOI: 10.1103/PhysRevA.109.012814
Zusammenfassung
The approach of photoemission orbital tomography, i.e., the orbital density reconstruction from photoemission of planar molecular layers by using a formalism equivalent to a Fourier transformation, is transferred to free atoms. Absolute radial orbital densities of neon 1s, 2s, and 2p orbitals are reconstructed with a central-field one-electron model, using well-known atomic photoionization data. The model parameters are optimized by a Markov chain Monte Carlo method with Bayesian inference from which uncertainties for the reconstructed orbital densities are derived. The presented model opens the path for photoemission orbital tomography as a powerful tool, as well as for a quantitative analysis.