ESCA studies of CO2, CS2 and COS

Allan, Christopher J.; Gelius, U.; Allison, David A.; Johansson, G.; Siegbahn, Hans; Siegbahn, Kai

doi:10.1016/0368-2048(72)80027-6

Cited by 169 publications

(34 citation statements)

References 16 publications

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“…Without the MP2 correction, the calculation scheme A locates the O 1s −1 single ionization energy at 539.59 eV, which is 0.71 eV less than the experimental value [43]. When the MP2 correction is applied, the energy is overestimated by (1)] to the O 1s −1 v −1 DIPs were relatively small, the maximum being 0.74 eV for the O 1s −1 3π −1 state.…”

Section: A O 1s-valence Dipesmentioning

confidence: 78%

“…Scheme D, utilizing B3LYP-DFT, locates the O 1s single ionization energy at 540.084 eV, which is about 0.22 eV below the experimental value [43]. The DIPES energies are somewhat lower than for the MP2 corrected MCSCF methods A-C.…”

Section: A O 1s-valence Dipesmentioning

confidence: 82%

“…These methods give values of 295.227 and 295.525 eV, respectively, which differ by some 0.03 and 0.33 eV from the experimental value of 295.20 eV [43]. When the MP2 correction is applied in scheme A, the single ionization energy is overestimated.…”

Section: B C 1s-valence Dipesmentioning

confidence: 86%

“…Ref. [43]). In the recorded energy region, a structure of four peaks is seen between 560 and 575 eV, where that at around 571 eV is the most intense.…”

Section: Computational Detailsmentioning

confidence: 99%

“…Ref. [43]). The MP2 correction for the ground-state excess core correlation was found to be +1.79 eV, which accounts for most of this discrepancy.…”

Section: S 2 P-valence Dipesmentioning

confidence: 99%

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Experimental and theoretical study of core-valence double photoionization of OCS

et al. 2010

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Experimental and theoretical study of core-valence double photoionization of OCS.Physical Review A. Atomic, Molecular, and Optical Physics, 82(4) O 1s, C 1s, and S 2p core-valence double ionization electron spectra of the OCS molecule have been obtained experimentally by a time-of-flight photoelectron-photoelectron coincidence spectroscopy technique. In order to analyze and assign the spectral features observed, we present a protocol for computing core-valence ionization energies of such systems. The protocol is based on a restricted active space multiconfigurational self-consistent field (MCSCF) methodology with a freeze-relax procedure to guarantee a correct core-valence state root index without variational collapse. Corrections for extended dynamical correlation and core-core correlation, respectively, are made by multiconfigurational perturbation theory and by uncontracted basis set Møller-Plesset theory. Envisioning applications to larger molecules, a spin-restricted open-shell density functional method is also applied for the lowest core-valence energies. Furthermore, cross sections through a scheme for computing multiatom Auger transitions generating core-valence holes are presented. We find that the procedure outlined is capable of deriving the energy onset of core-valence ionization within a fraction of an eV and that assignments can be made of the most salient spectral features.

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Section: A O 1s-valence Dipesmentioning

confidence: 78%

Section: A O 1s-valence Dipesmentioning

confidence: 82%

Section: B C 1s-valence Dipesmentioning

confidence: 86%

“…Ref. [43]). In the recorded energy region, a structure of four peaks is seen between 560 and 575 eV, where that at around 571 eV is the most intense.…”

Section: Computational Detailsmentioning

confidence: 99%

“…Ref. [43]). The MP2 correction for the ground-state excess core correlation was found to be +1.79 eV, which accounts for most of this discrepancy.…”

Section: S 2 P-valence Dipesmentioning

confidence: 99%

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