2021
DOI: 10.1088/1361-6455/abd06d
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Theory of polarization-averaged core-level molecular-frame photoelectron angular distributions: I. A full-potential method and its application to dissociating carbon monoxide dication

Abstract: We present a theoretical study of the polarization-averaged molecular-frame photoelectron angular distributions (PA-MFPADs) emitted from the 1s orbital of oxygen atoms of dissociating dicationic carbon monoxide CO2+. Due to the polarization average, the contribution of the direct wave of the photoelectron, which represents the largest contribution to the MFPADs, is removed, so that the PA-MFPADs clearly show the details of the scattering image of the photoelectron. As a result, it is necessary to employ an acc… Show more

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Cited by 19 publications
(38 citation statements)
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“…The key difference between them is that Young's double-slit experiment represents the interference of two spherical s-waves, while the O 1s PA-MFPADs we are interested in consists in the interference between one p-wave, which is the direct wave emitted by the atom that absorbs an X-ray photon, and the wave scattered by the neighboring atom, which may be approximated by a s-wave. Using Multiple Scattering theory, we derive a new formula for the p-s wave interference in the PA-MFPADs, analogous to Young's formula for the s-s wave interference, and further examine the validity of this new formula, by applying it to the PA-MFPADs of dissociating CO 2+ calculated within the FPMS theory [25]. We also discuss the issue of applying the original Young's formula to the analysis of PA-MFPADs.…”
Section: Introductionmentioning
confidence: 99%
“…The key difference between them is that Young's double-slit experiment represents the interference of two spherical s-waves, while the O 1s PA-MFPADs we are interested in consists in the interference between one p-wave, which is the direct wave emitted by the atom that absorbs an X-ray photon, and the wave scattered by the neighboring atom, which may be approximated by a s-wave. Using Multiple Scattering theory, we derive a new formula for the p-s wave interference in the PA-MFPADs, analogous to Young's formula for the s-s wave interference, and further examine the validity of this new formula, by applying it to the PA-MFPADs of dissociating CO 2+ calculated within the FPMS theory [25]. We also discuss the issue of applying the original Young's formula to the analysis of PA-MFPADs.…”
Section: Introductionmentioning
confidence: 99%
“…To establish MFPAD measurements as a routinely usable tool for molecular structure imaging, however, an important ingredient is still missing, which is a method to extract the molecular structure directly from the measured MFPAD without the need of a full theoretical modeling of the photoemission process. So far, concepts proposed for achieving this goal focus on polarization-averaged MFPADs (see, e.g., [17] and references therein), and rely on two prerequisites: Firstly, at sufficiently high photoelectron kinetic energies for which a single-scattering approximation is valid (say, above 70 eV), forward-scattering peaks observable in polarization-averaged MFPADs coincide with the relative location (from the point of view of the emitter atom) of neighboring atoms [18,19]. Secondly, the molecularframe interference pattern caused by the direct and scattered photoelectron waves can be correlated to the distance between the emitter and the scatterers [20,21].…”
mentioning
confidence: 99%
“…We assume that CP-MFPADs are measured in the polarization plane of the circular light and employ the electric-dipole, single-channel, and single-scattering approximations using a site T -matrix expansion [27,28]. In this case, the CP-MFPAD as a function of photoelectron emission vector, k, is given by the following form [17,21]:…”
mentioning
confidence: 99%
“…Nevertheless, the node tends to be filled at intermediate angles (panel b and c), suggesting a more complex interpretation. The other features in the angular distribution emerge from the aforementioned scattering on the molecular potential, and from the effect of relevant dipole selection rules [92].…”
Section: Molecular Frame Photoelectron Angular Distribution (Mfpad)mentioning
confidence: 99%
“…For the K-shell electrons, the MFPAD often shows a reminiscence of a dipolar emission pattern with respect to the photon polarisation direction [92]; other more meaningful features in the distribution to probe the molecular structure are emerging mainly from the scattering on the molecular potential (see chapter 3.1).…”
Section: Polarization-averaged Mfpadmentioning
confidence: 99%