Carbon and oxygen K-edge photoionization of the CO molecule

Domke, M.; Xue, C.; Puschmann, A.; Mandel, T.; Hudson, Eric A.; Shirley, D. A.; Kaindl, G.

doi:10.1016/0009-2614(90)85314-3

Cited by 191 publications

(130 citation statements)

References 13 publications

Supporting

Mentioning

112

Contrasting

Order By: Relevance

“…The polarization dependence of the absorption is depicted in Fig. 3 by the dashed curves, and, upon closer inspection of the carbon spectrum, it is clear that our results support the identification of a 3pσ progression under the 3pπ one (as suggested by Domke [45]). Also in the carbon spectrum, the polarization dependence clearly reveals the 3dπ shoulder to the left of the 4pπ band, and, for oxygen, we note the 4sσ shoulder (relevant polarization is plotted in red (lighter gray)) to the left of the 3dπ/4pπ bands.…”

Section: Carbon Monoxidesupporting

confidence: 72%

Coupled-cluster response theory for near-edge x-ray-absorption fine structure of atoms and molecules

et al. 2012

View full text Add to dashboard Cite

, Coupled-cluster response theory for near-edge x-ray-absorption fine structure of atoms and molecules, 2012, Physical Review A. Atomic, Molecular, and Optical Physics, (85) Based on an asymmetric Lanczos-chain subspace algorithm, damped coupled cluster linear response functions have been implemented for the hierarchy of coupled cluster (CC) models including CC with single excitations (CCS), CC2, CC with single and double excitations (CCSD), and CCSD with noniterative triple corrected excitation energies CCSDR(3). This work is a first step toward the extension of these theoretical electronic structure methods of well-established high accuracy in UV-vis absorption spectroscopies to applications concerned with x-ray radiation. From the imaginary part of the linear response function, the near K-edge x-ray absorption spectra of neon, water, and carbon monoxide are determined and compared with experiment. Results at the CCSD level show relative peak intensities in good agreement with experiment with discrepancies in transition energies due to incomplete treatment of electronic relaxation and correlation that amount to 1-2 eV. With inclusion of triple excitations, errors in energetics are less than 0.9 eV and thereby capturing 90%, 95%, and 98% of the relaxation-correlation energies for C, O, and Ne, respectively.

show abstract

Section: Carbon Monoxidesupporting

confidence: 72%

Coupled-cluster response theory for near-edge x-ray-absorption fine structure of atoms and molecules

et al. 2012

View full text Add to dashboard Cite

show abstract

“…As it follows from the data in Figures 2,3, the swap from scheme (b) (series of the excited states mσ -1 nσ; n>f) to scheme (a) (series of the excited states mσ -1 nπ; n>f) leads to a strong orientation effect -the appearance in the long-wave spectral region of an additional giant elastic scattering resonance connected with the virtual excitation mσ-2π with the width of 0,20 eV (Tronc et al, 1980), the oscillator strength of 0,232 and the energy of 402,1 eV (this work) for the N 2 , and with the width of 0,16 eV (Domke et al, 1990), the oscillator strength of 0,118 and the energy of 296,1 eV (this work) for the CO molecule. …”

Section: Figurementioning

confidence: 75%

Orientation effects in elastic scattering of polarized X-rays by linear molecules

Yavna¹,

Hopersky²,

Nadolinsky³

et al. 2001

J Synchrotron Radiat

View full text Add to dashboard Cite

Strong orientation effect is discovered theoretically upon the change of the scheme of suggested experiment on anomalous elastic x-ray scattering of linearly polarized x-ray radiation by linear diatomics near the ionization thresholds of inner molecular orbitals. Studied are the effects on the shape of theoretical scattering spectra of additional excitations/ionizations of outershell electrons. Within the one-centre approximation for the molecular orbitals wavefunctions the analytical structure of the linear molecule's formfactor is obtained. The dipole transition matrix elements and photoabsorption cross sections are calculated by the methods of the theory of non-orthogonal orbitals.

show abstract

“…The presence of molecular CO on the surface gives rise to the absorption peak at 534 eV, corresponding to the O1s → 2π* orbital transition. 32 The intensity of this peak decreased with time within minutes (spectra 2′b and 3′b collected after 5 min and 2′c after 10 min), indicating that CO does not stay molecularly adsorbed on the surface at 250°C due to dissociation and reaction to produce H 2 O and CH x . The broad signal from 536 to 542 eV, present in all the conditions investigated, is reminiscent of adsorbed molecular water 33 and hydroxyl species, in agreement with the AP-XPS observations and the DRIFTS observations.…”

Section: Resultsmentioning

confidence: 99%

Dealloying of Cobalt from CuCo Nanoparticles under Syngas Exposure

Carenco¹,

Tuxen²,

Chintapalli³

et al. 2013

J. Phys. Chem. C

View full text Add to dashboard Cite

ABSTRACT:The structure and composition of core−shell CuCo nanoparticles were found to change as a result of cleaning pretreatments and when exposed to syngas (CO + H 2 ) at atmospheric pressure. In situ X-ray absorption and photoelectron spectroscopies revealed the oxidation state of the particles as well as the presence of adsorbates under syngas. Transmission electron microscopy was used for ex situ analysis of the shape, elemental composition, and structure after reaction. The original core−shell structure was found to change to a hollow CuCo alloy after pretreatment by oxidation in pure O 2 and reduction in pure H 2 . After 30 min of exposure to syngas, a significant fraction (5%) of the particles was strongly depleted in cobalt giving copper-rich nanoparticles. This fraction increased with duration of syngas exposure, a phenomenon that did not occur under pure CO or pure H 2 . This study suggests that Co and Cu can each individually contribute to syngas conversion with CuCo catalysts.

show abstract

Carbon and oxygen K-edge photoionization of the CO molecule

Cited by 191 publications

References 13 publications

Coupled-cluster response theory for near-edge x-ray-absorption fine structure of atoms and molecules

Coupled-cluster response theory for near-edge x-ray-absorption fine structure of atoms and molecules

Orientation effects in elastic scattering of polarized X-rays by linear molecules

Dealloying of Cobalt from CuCo Nanoparticles under Syngas Exposure

Contact Info

Product

Resources

About