N1s and O1s double ionization of the NO and N2O molecules

Hedin, Lage; Tashiro, Megumi; Linusson, P.; Eland, J. H. D.; Ehara, Masahiro; Ueda, Kiyoshi; Zhaunerchyk, Vitali; Karlsson, Leif; Pernestål, K.; Feifel, Raimund

doi:10.1063/1.4853655

Cited by 16 publications

(13 citation statements)

References 23 publications

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“…A similar increase in ionization energy has been found for small molecules also when comparing valence energies, but in these cases a correction is needed for the Coulomb interaction between the delocalized holes [18]. The value of 2.17 is in fact the same as was obtained for the oxygen atom of the NO and N 2 O molecules [3]. In both double and single ionisation, the O1s binding energy is lower for OCS than for NO and N 2 O.…”

Section: Resultssupporting

confidence: 57%

“…The experimental value was obtained as the energy difference between 1300 eV and the sum of the kinetic energies of the two emitted photoelectrons, 128 eV. The DIE is thus found to be 2.17 times the energy for O1s single ionisation (540.28 eV) [16], which is very close to the ratio between DIE and IE of core levels obtained for other small molecules [3]. A similar increase in ionization energy has been found for small molecules also when comparing valence energies, but in these cases a correction is needed for the Coulomb interaction between the delocalized holes [18].…”

Section: Resultsmentioning

confidence: 56%

“…In all cases except for the S2p shell a single electronic state arises upon double ionisation. For S2p three dicationic states, 3 P, 1 D and 1 S, (using the atomic labels), are expected.…”

Section: S1smentioning

confidence: 99%

“…Hedin, L., Tashiro, M., Linusson, P., Eland, J H., Ehara, M. et al (2014) Single site double core level ionisation of OCS. …”

Section: Citation For the Original Published Paper (Version Of Record)mentioning

confidence: 99%

“…The inner shell orbitals involved in the study are essentially atomic-like and we therefore use atomic labels for characterization as is generally done in such cases, and has been done particularly in recent studies of the NO and N 2 O [3] and NH 3 , CH 4 and H 2 CO [4] molecules. The investigation incorporates all the "core orbitals" except S1s, for which the synchrotron radiation photon energy range available was insufficient for double photoionisation.…”

Section: S1smentioning

confidence: 99%

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Single site double core level ionisation of OCS

et al. 2014

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PostprintThis is the accepted version of a paper published in Chemical Physics. This paper has been peerreviewed but does not include the final publisher proof-corrections or journal pagination. Citation for the original published paper (version of record):Hedin, L., Tashiro, M., Linusson, P., Eland, J H., Ehara, M. et al. (2014) Single site double core level ionisation of OCS. AbstractSingle site O1s, C1s and S2p double ionisation of the OCS molecule has been investigated using a magnetic bottle multi-electron coincidence time-of-flight spectrometer. Photon energies of 1300 eV, 750 eV and 520 eV, respectively, were used for the ionisation, and spectra were obtained from which the double core ionisation energies could be determined. The energies measured for 1s double ionisation are 1172 eV (O1s -2 ) and 659 eV (C1s -2 ). For the S2p double ionisation three dicationic states are expected, 3 P, 1 D and 1 S. The ionisation energies obtained for these states are 373 eV ( 3 P), 380 eV ( 1 D) and 388 eV ( 1 S). The ratio between the double and single core ionisation energies are in all cases equal or close to 2.20. Auger spectra of OCS, associated with the O1s -2 , C1s -2 and S2p -2 dicationic states, were also recorded incorporating both electrons emitted as a result of the filling of the two core vacancies. As for other small molecules, the spectra show an atomic-like character with Auger bands located in the range 480 -560 eV for oxygen, 235 -295 eV for carbon and 100 -160 eV for sulphur. The interpretation of the spectra is supported by CASSCF and CASCI calculations. The cross section ratio between double and single core hole creation was estimated as 3.7⋅10 -4 for oxygen at 1300 eV, 3.7⋅10 -4 for carbon at 750 eV and as 2.2⋅10 -3 for sulphur at 520 eV.

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Section: Resultssupporting

confidence: 57%

Section: Resultsmentioning

confidence: 56%

“…In all cases except for the S2p shell a single electronic state arises upon double ionisation. For S2p three dicationic states, 3 P, 1 D and 1 S, (using the atomic labels), are expected.…”

Section: S1smentioning

confidence: 99%

“…Hedin, L., Tashiro, M., Linusson, P., Eland, J H., Ehara, M. et al (2014) Single site double core level ionisation of OCS. …”

Section: Citation For the Original Published Paper (Version Of Record)mentioning

confidence: 99%

Section: S1smentioning

confidence: 99%

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Single site double core level ionisation of OCS

et al. 2014

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Relativistic corrections for single- and double-core excitation at the K- and L-edges from Li to Kr

Takahashi

2017

Computational and Theoretical Chemistry

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Chemical analysis: Double core-hole spectroscopy with free-electron lasers

Berrah

2015

Journal of Electron Spectroscopy and Related Phenomena

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 Free-electron lasers have enabled chemical analysis of similar molecules due to their femtosecond pulse duration, high pulse energy and tunable photon energy in the -x-ray regime  We have exploited the attributes of these new lasers by exploring intriguing non-linear effects such as double core-hole formation. Multiphoton absorption is key to the observation of double core-holes in atoms and molecules . We have carried out x-ray two-photon photoelectron spectroscopy for molecular chemical analysis using the Linac Coherent Light Source. Our experimental work validated the theory of two-photon photoelectron spectroscopy. This work demonstrates that our methodology will be very effective with the future intense, high repetition rate as well as laser-seeded or self-seeded photon facilities. AbstractFree-electron lasers with their femtosecond pulse duration, high pulse energy and tunable photon energy in a regime from XUV to hard-x-ray have opened up several research avenues in physics, chemistry and biology. We have exploited the attributes of these new lasers by exploring intriguing non-linear effects such as double core-hole formation via multiphoton absorption. We have carried out x-ray two-photon photoelectron spectroscopy for molecular chemical analysis using the Linac Coherent Light Source. Our experimental work aimed to probe the chemical environment of specific atomic sites in several molecules and validate the theory of two-photon photoelectron spectroscopy. This work demonstrates that our methodology will be very effective with the future intense, high repetition rate as well as laser-seeded or self-seeded photon facilities.

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N1s and O1s double ionization of the NO and N2O molecules

Abstract: Ehara, M. et al. (2014) N1s and O1s double ionization of the NO and N2O molecules.

Cited by 16 publications

References 23 publications

Single site double core level ionisation of OCS

Single site double core level ionisation of OCS

Relativistic corrections for single- and double-core excitation at the K- and L-edges from Li to Kr

Chemical analysis: Double core-hole spectroscopy with free-electron lasers

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