An experimental and theoretical study of the valence shell photoelectron spectrum of oxalyl chloride

Holland, D.M.P.; Nandi, Saikat; Nicolas, Christophe; Bozek, John D.; Patanen, Minna; Powis, Ivan

doi:10.1016/j.chemphys.2020.111050

Cited by 7 publications

(6 citation statements)

References 37 publications

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“…Z (38) 3 3d 9 4s 1 4p 6 ( 3 D)6s[ 2 D 3/2 ] 53% Z (39) 3 3d 9 4s 1 4p 6 ( 1 D)6p[ 2 P 3/2 ] 85% Z (40) 3 3d 9 4s 1 4p 6 ( 1 D)5d[ 2 S 1/2 ] 48% Z (41) 3 3d 9 4s 1 4p 6 ( 1 D)6p[ 2 D 5/2 ] 87% Z (42) 3 3d 9 4s 1 4p 6 ( 3 D)7s[ 2 D 5/2 ] 94% Z (43) 3 3d 9 4s 1 4p 6 ( 1 D)5d[ 2 D 3/2 ] 35% Z (44) 3 3d 9 4s 1 4p 6 ( 3 D)5d[ 2 F 5/2 ] 41% Z (45) 3 3d 9 4s 1 4p 6 ( 3 D)7p[ 2 P 3/2 ] 81% Z (46) 3 3d 9 4s 1 4p 6 ( 1 D)6p[ 2 P 1/2 ] 55% Z (47) 3 3d 9 4s 1 4p 6 ( 3 D)7p[ 2 D 5/2 ] 69% Z (48) 3 3d 9 4s 1 4p 6 ( 1 D)6p[ 2 F 5/2 ] 37% Z (49)…”

Section: Discussionmentioning

confidence: 99%

An experimental and theoretical study of the Kr 3d correlation satellites

Kiselev

Reinhardt

Patanen

et al. 2022

J. Phys. B: At. Mol. Opt. Phys.

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The Kr 3d correlation satellites have been studied experimentally by using plane polarized synchrotron radiation to record polarization dependent photoelectron spectra (PES), and theoretically by employing the R-matrix method to calculate photoionization cross sections, photoelectron spectra and angular distributions. The experimental spectra have allowed the photoelectron anisotropy parameters characterizing the angular distributions, and the intensity branching ratios, related to the photoionization partial cross sections, to be evaluated. The results are discussed in terms of normal and conjugate shake-up processes. The experimental and calculated photoelectron angular distributions (PADs) associated with those correlation satellites that arise predominantly through conjugate shake-up mechanisms are shown to be isotropic. In contrast, the anisotropy parameters associated with satellites due to normal shake-up processes exhibit a dependence on electron kinetic energy similar to that of the anisotropy parameters corresponding to the Kr 3d main lines. The theoretical results include an analysis of the partial waves representing the emitted photoelectron and, for certain correlation satellites, show that a particular ionization continuum dominates. This, in turn, may allow the dominant normal or conjugate shake-up mechanism forming the satellite to be identiﬁed.

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Section: Discussionmentioning

confidence: 99%

An experimental and theoretical study of the Kr 3d correlation satellites

Kiselev

Reinhardt

Patanen

et al. 2022

J. Phys. B: At. Mol. Opt. Phys.

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“…One set of photoelectron data was recorded using a mixture of Xe and XeF2 to provide a simultaneous measurement of the 4d -1 spectra of the two species. The photoelectron data recorded with parallel and perpendicular polarization can be used to synthesize a "magic angle" photoelectron spectrum (Im) by using: 72,73…”

Section: Please Cite This Article Asmentioning

confidence: 99%

Photoionization from the Xe 4d orbitals of XeF2

Forbes

Hockett

Powis

et al. 2021

The Journal of Chemical Physics

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“…where σ is the angle-integrated partial cross section, dΩ is the differential solid angle element in the direction specified by the polar angle θ, β is the photoelectron anisotropy parameter, P2(cosθ) is the Legendre polynomial of second order, and θ is the electron ejection angle relative to the polarization axis. Eq(1) can be rearranged into the more convenient form: 41,42 0 90…”

Section: Please Cite This Articlementioning

confidence: 99%

“…Such magic angle spectra are synthesized from the spectra measured at θ = 0° and θ = 90° using the expression: 41,42…”

Section: Please Cite This Articlementioning

confidence: 99%

Valence shell photoelectron angular distributions and vibrationally resolved spectra of imidazole: A combined experimental–theoretical study

Patanen

Abid

Pratt

et al. 2021

The Journal of Chemical Physics

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Linearly polarized synchrotron radiation has been used to record polarization dependent valence shell photoelectron spectra of imidazole in the photon energy range 21 -100 eV. These have allowed the photoelectron angular distributions, as characterized by the anisotropy parameter β, and the electronic state intensity branching ratios to be determined.Complementing these experimental data, theoretical photoionization partial cross sections and β-parameters have been calculated for the outer valence shell orbitals. The assignment of the structure appearing in the experimental photoelectron spectra has been guided by vertical ionization energies and spectral intensities calculated by various theoretical methods which incorporate electron correlation and orbital relaxation. Strong orbital relaxation effects have been found for the 15aʹ, nitrogen lone-pair orbital. The calculations also predict that configuration mixing leads to the formation of several low-lying satellite states. The vibrational structure associated with ionization out of a particular orbital has been simulated within the Franck-Condon model, using harmonic vibrational modes. The adiabatic approximation appears to be valid for the X 2 Aʺ state, with the β-parameter for this state being independent of the level of vibrational excitation. However, for all the other outer valence ionic states, a disparity occurs between the observed and the simulated vibrational structure, and the measured β-parameters are at variance with the behaviour expected at the level of the Franck-Condon approximation. These inconsistencies suggest that the excited electronic states may be interacting vibronically such that the nuclear dynamics occur over coupled potential energy surfaces.

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An experimental and theoretical study of the valence shell photoelectron spectrum of oxalyl chloride

Cited by 7 publications

References 37 publications

An experimental and theoretical study of the Kr 3d correlation satellites

An experimental and theoretical study of the Kr 3d correlation satellites

Photoionization from the Xe 4d orbitals of XeF2

Valence shell photoelectron angular distributions and vibrationally resolved spectra of imidazole: A combined experimental–theoretical study

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