Vibrationally resolved O 1s photoelectron spectrum of water

Sankari, R.; Ehara, Masahiro; Nakatsuji, Hiroshi; Senba, Yasunori; Hosokawa, K.; Yoshida, Hiroshi; Fanis, A. De; Tamenori, Y.; Aksela, S.; Ueda, Kiyoshi

doi:10.1016/j.cplett.2003.08.108

Cited by 123 publications

(81 citation statements)

References 31 publications

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“…85) The line at $537:10 eV was assigned to a promotion of the O 1s electron to the degenerated Rydberg orbitals 3pa 1 and 3pb 1 and a shoulder structure at the high-energy side, at 537. 25 86) This agreement is in accordance with the relatively pure nonbonding Rydberg character of the 3pa 1 and 3pb 1 orbitals.…”

Section: )supporting

confidence: 74%

Core Excitation and De-excitation Spectroscopies of Free Atoms and Molecules

Ueda

2006

J. Phys. Soc. Jpn.

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This article provides a review of the current status of core excitation and de-excitation spectroscopy studies of free atoms and molecules using a high-resolution soft X-ray monochromator and a highresolution electron energy analyzer, installed in the soft X-ray photochemistry beam line at SPring-8. Experimental results are discussed for 1s excitation of Ne, O 1s excitation of CO and H 2 O, and F 1s excitation of CF 4 .

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Section: )supporting

confidence: 74%

Core Excitation and De-excitation Spectroscopies of Free Atoms and Molecules

Ueda

2006

J. Phys. Soc. Jpn.

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“…Using these predictions as a guide, we have carried out two different experiments, multiple-ion coincidence imaging [15][16][17][18][19] and core-level photoelectron spectroscopy [20][21][22]. The former allows us to measure the symmetry-selected partial cross sections and confirms that the shape resonance appears only in the B 2 symmetry continuum.…”

Section: ͑1͒mentioning

confidence: 95%

Symmetry- and multiplet-resolved N1sphotoionization cross sections of theNO2molecule

et al. 2004

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We present a joint theoretical and experimental investigation of the N 1s photoionization of NO 2 in the shape resonance region. The theoretical calculations, based on a single-channel relaxed-core Hartree-Fock approximation, predict that the shape resonance appears only in the A 1 → B 2 transition and that the shape resonance energy of the N 1s −1 1 A 1 channel is about 2.6 eV lower in kinetic energy than that of the N 1s −1 3 A 1 channel, suggesting that the potential for the 1 A 1 channel is much more attractive than that for the 3 A 1 channel. Symmetry-selected cross sections measured by means of a multiple-ion coincidence imaging prove that the shape resonance appears only in the A 1 → B 2 transition, as predicted by the calculation. The experimental partial cross sections for the N 1s −1 1 A 1 and 3 A 1 channels measured by means of conventional electron spectroscopy exhibit the shape-resonance maxima at photon energies of 416.3 and 415.9 eV, respectively, at corresponding kinetic energies of 3.0 and 3.3 eV, respectively, implying that the attractive potential for the 1 A 1 channel is overestimated in the single-channel approximation. The possible role played by correlation effects on the K-shell ionization of NO 2 is discussed in terms of interchannel coupling between the main-line channels and, possibly, with additional excited target states.

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“…To validate our method, we first calculated molecular K-LL Auger decay rates for which calculated 11,13,15,16 or measured [23][24][25] values are available. As can be seen in Table I, the single core (K-LL) Auger decay rates we obtained agree with those obtained by Kolorenč and Averbukh 11 within 4%.…”

Section: Resultsmentioning

confidence: 99%

Core hole screening and decay rates of double core ionized first row hydrides

Inhester

Groenhof

Grubmüller

2013

The Journal of Chemical Physics

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Because of the high intensity, X-ray free electron lasers allow one to create and probe double core ionized states in molecules. The decay of these multiple core ionized states crucially determines the evolution of radiation damage in single molecule diffractive imaging experiments. Here we have studied the Auger decay in hydrides of first row elements after single and double core ionization by quantum mechanical ab initio calculations. In our approach the continuum wave function of the emitted Auger electron is expanded into spherical harmonics on a radial grid. The obtained decay rates of double K-shell vacancies were found to be systematically larger than those for the respective single K-shell vacancies, markedly exceeding the expected factor of two. This enhancement is attributed to the screening effects induced by the core hole. We propose a simple model, which is able to predict core hole decay rates in molecules with low Z elements based on the electron density in the vicinity of the core hole.

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Vibrationally resolved O 1s photoelectron spectrum of water

Cited by 123 publications

References 31 publications

Core Excitation and De-excitation Spectroscopies of Free Atoms and Molecules

Core Excitation and De-excitation Spectroscopies of Free Atoms and Molecules

Symmetry- and multiplet-resolved N1sphotoionization cross sections of theNO2molecule

Core hole screening and decay rates of double core ionized first row hydrides

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