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.
%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
}