%0 Journal Article %1 PhysRevA.109.012814 %A Kirschner, Hans %A Gottwald, Alexander %A Soltwisch, Victor %A Richter, Mathias %A Puschnig, Peter %A Moser, Simon %D 2024 %I American Physical Society %J Phys. Rev. A %K a %N 1 %P 012814 %R 10.1103/PhysRevA.109.012814 %T Quantitative reconstruction of atomic orbital densities of neon from partial cross sections %U https://link.aps.org/doi/10.1103/PhysRevA.109.012814 %V 109 %X 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.

@article{PhysRevA.109.012814, abstract = {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.}, added-at = {2024-02-21T12:47:18.000+0100}, author = {Kirschner, Hans and Gottwald, Alexander and Soltwisch, Victor and Richter, Mathias and Puschnig, Peter and Moser, Simon}, biburl = {https://www.bibsonomy.org/bibtex/2f6de406a6d6c9b4f62a47a61645924c8/ctqmat}, day = 23, doi = {10.1103/PhysRevA.109.012814}, interhash = {c4bf81e7f996b5fb27c25b453282be96}, intrahash = {f6de406a6d6c9b4f62a47a61645924c8}, journal = {Phys. Rev. A}, keywords = {a}, month = {01}, number = 1, numpages = {9}, pages = 012814, publisher = {American Physical Society}, timestamp = {2024-02-21T12:47:28.000+0100}, title = {Quantitative reconstruction of atomic orbital densities of neon from partial cross sections}, url = {https://link.aps.org/doi/10.1103/PhysRevA.109.012814}, volume = 109, year = 2024 }