Relaxation effects in C1s photoionisation of CO: a high resolution photoelectron study in the near-threshold region

Köppe, H. M.; Kilcoyne, A. L. D.; Feldhaus, J.; Bradshaw, A. M.

doi:10.1016/0368-2048(95)02391-7

Cited by 88 publications

(89 citation statements)

References 39 publications

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“…Comparison with the available experimental data 38,55,63,142 is also shown. The comparison is made on absolute scale except for the 1σ −1 cross sections of CO, which were measured in arbitrary units (see the upper panel of Figure 17).…”

Section: Core Photoionizationmentioning

confidence: 83%

“…The latter effect has also been described in previous work 104,165 . 38 . Squares: experimental data from 55 .…”

Section: Core Photoionization At High Photon Energiesmentioning

confidence: 99%

“…In particular, a wealth of experimental and theoretical data has been published for total cross sections corresponding to core as well as valence-shell photoionization of the prototype N 2 1-35 and CO 1,2,5,6,12,13,34,[36][37][38][39][40][41][42][43][44][45][46][47][48][49] molecules, from the ionization threshold up to a few tens of eV above it. More recently, the advent of high-brilliance 3rd-generation synchrotron radiation sources in combination with high energy-resolution detection techniques has opened the way for the determination of vibrationally resolved photoionization spectra of these molecules, both at low and high photon energies 30,35,38,39,[50][51][52][53][54][55][56][57][58][59][60][61][62][63][64] . These experimental achievements have fostered the development of new theoretical methods that, in addition to accounting for electronic degrees of freedom, are also able to describe the molecule's vibrations 13,30,35,…”

Section: Introductionmentioning

confidence: 99%

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Vibrational branching ratios in the photoelectron spectra of N2 and CO: interference and diffraction effects

Plésiat

Decleva

Martín

2012

Phys. Chem. Chem. Phys.

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Esta es la versión de autor del artículo publicado en: This is an author produced version of a paper published in: We present a detailed account of existing theoretical methods specially designed to provide vibrationally resolved photoionization cross sections of simple molecules within the Born-Oppenheimer approximation, with emphasis on newly developed methods based on density functional theory. The performance of these methods is shown for the case of N 2 and CO photoionization. Particular attention is paid to the region of high photon energies, where the electron wavelength is comparable to the bond length and, therefore, two-center interferences and diffraction are expected to occur. As shown in a recent work [Canton et al., Proc. Natl. Acad. Sci., 2011, 108, 73027306], the main experimental difficulty, which is to extract the relatively small diffraction features from the rapidly decreasing cross section, can be easily overcome by determining ratios of vibrationally resolved photoelectron spectra and existing theoretical calculations. From these ratios, one can thus get direct information about the molecular geometry. In this work, results obtained in a wide range of photon energies and for many different molecular orbitals of N 2 and CO are discussed and compared with the available experimental measurements. From this comparison, limitations and further possible improvements of the existing theoretical methods are discussed. The new results presented in the manuscript confirm that the conclusions reported in the above reference are of general validity.

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Section: Core Photoionizationmentioning

confidence: 83%

“…The latter effect has also been described in previous work 104,165 . 38 . Squares: experimental data from 55 .…”

Section: Core Photoionization At High Photon Energiesmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Vibrational branching ratios in the photoelectron spectra of N2 and CO: interference and diffraction effects

Plésiat

Decleva

Martín

2012

Phys. Chem. Chem. Phys.

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“…Until recently, most experimental and theoretical investigations in N 2 and CO have focused on obtaining and understanding total photoelectron spectra corresponding to core-as well as valence-shell photoionization (see, e.g., [1][2][3] and references therein), from the ionization threshold up to a few tens of eV above it. More recently, with the advent of high-brilliance 3rd-generation synchrotron radiation sources in combination with high energy-resolution detection techniques, determination of vibrationally resolved photoionization spectra has become accessible [4][5][6][7][8][9][10][11][12][13][14], which has fostered the development of theoretical methods that also account for molecular vibrations [3, 8-11, 13, 15-23].…”

Section: Introductionmentioning

confidence: 99%

Vibrationally resolved photoelectron angular distributions from randomly oriented and fixed-in-space N₂and CO molecules

Plésiat

Decleva

Martín

2012

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

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Abstract. Vibrationally resolved photoelectron angular distributions from randomly oriented and fixed-in-space N 2 and CO molecules have been evaluated by using an extension of the static-exchange density functional theory that includes the nuclear motion. Both K-shell and valence-shell photoionization have been considered. Comparison with the experimental data, only available for randomly oriented molecules, is very good. Our predictions for molecular-frame photoelectron angular distributions of N 2 show the signature of electron confinement and coherent two-center interferences as those previously found in H 2 . For CO, they exhibit diffraction patterns associated with the scattering of the ejected electron by the neighboring atomic center. The conclusions reported in this work suggest that vibrationally resolved photoelectron angular distributions can be a useful instrument to determine structure parameters in these simple molecules.

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“…In addition to the results from these experiments, the three data points with the lowest k values were extracted from the spectra published by Carroll et al [8]. More values for the v-ratios in C 1s photoionization of CO are available in literature [30,31], but these were not included for comparison, because we did not have the possibility to reanalyze the original spectra consistently with the same methods.…”

Section: B Comparison With Experiments and Derivation Of Geometrical mentioning

confidence: 99%

Effects of molecular potential and geometry on atomic core-level photoemission over an extended energy range: The case study of the CO molecule

et al. 2013

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We report an experimental and theoretical study of single-molecule inner-shell photoemission measured over an extended range of photon energies. The vibrational intensity ratios I (ν = 1)/I (ν = 0) from the C 1s photoelectron spectra of carbon monoxide, although mostly determined by the bond length change upon ionization, are shown to be affected also by photoelectron recoil and by scattering from the neighboring oxygen atom. Static-exchange density functional theory (DFT) is used to encompass all these effects in a unified theoretical treatment. The ab initio calculations show that the vibrational ratio as a function of the photoelectron momentum is sensitive to both the ground-state internuclear distance and its contraction upon photoionization. We present a proof-of-principle application of DFT calculations as a quantitative structural analysis tool for extracting the dynamic and static molecular geometry parameters simultaneously.

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Relaxation effects in C1s photoionisation of CO: a high resolution photoelectron study in the near-threshold region

Cited by 88 publications

References 39 publications

Vibrational branching ratios in the photoelectron spectra of N2 and CO: interference and diffraction effects

Vibrational branching ratios in the photoelectron spectra of N2 and CO: interference and diffraction effects

Vibrationally resolved photoelectron angular distributions from randomly oriented and fixed-in-space N₂and CO molecules

Effects of molecular potential and geometry on atomic core-level photoemission over an extended energy range: The case study of the CO molecule

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Relaxation effects in C1s photoionisation of CO: a high resolution photoelectron study in the near-threshold region

Cited by 88 publications

References 39 publications

Vibrational branching ratios in the photoelectron spectra of N2 and CO: interference and diffraction effects

Vibrational branching ratios in the photoelectron spectra of N2 and CO: interference and diffraction effects

Vibrationally resolved photoelectron angular distributions from randomly oriented and fixed-in-space N2and CO molecules

Effects of molecular potential and geometry on atomic core-level photoemission over an extended energy range: The case study of the CO molecule

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Vibrationally resolved photoelectron angular distributions from randomly oriented and fixed-in-space N₂and CO molecules