Vibrational effects on the shape resonance energy in the<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>K</mml:mi></mml:math>-shell photoionization spectra of CO

Mistrov, D. A.; Fanis, A. De; Kitajima, M.; Hoshino, M.; Shindo, Haruo; Tanaka, Takahiro; Tamenori, Y.; Tanaka, Hiroshi; Павлычев, А. А.; Ueda, Kiyoshi

doi:10.1103/physreva.68.022508

Cited by 41 publications

(75 citation statements)

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“…Only a few methods described in the previous section have been used to study vibrationally resolved photoionization of CO 13,43,50,52,54,55,58,[65][66][67][68]78 and N 2 13,30,35,58,60,61,63,64,69-71,78 , and almost none in the region of high photon energies 78 . The reason is that one has to evaluate electronic continuum wave functions and potential energy curves in a dense grid of internuclear distances, which makes most methods prohibitively expensive.…”

Section: Dft-like Methods That Account For Molecular Vibrationmentioning

confidence: 99%

“…38 . Squares: experimental data from 55 . Thin solid lines: RCHF with the integer charge z e = 1 from 67 .…”

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%

“…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 13,30,35,43,50,52,54,55,58,60,61,[63][64][65][66][67][68][69][70][71] .…”

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: Dft-like Methods That Account For Molecular Vibrationmentioning

confidence: 99%

“…38 . Squares: experimental data from 55 . Thin solid lines: RCHF with the integer charge z e = 1 from 67 .…”

Section: Core Photoionization At High Photon Energiesmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

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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“…While shape resonances [4] were known to affect the angular distributions of photoelectrons [5], more recently vibrationally specific cross sections and photoelectron angular distributions have been shown to strongly deviate from the Franck-Condon behavior close to the photoionization thresholds (see e.g. [6,7] and references therein). In this Letter the angularly resolved C 1s photoelectron spectra and asymmetry parameters β for two inequivalent carbon atoms in CH 3 CH 2 Cl, CH 3 CHCl 2 , and CH 3 CCl 3 are discussed.…”

mentioning

confidence: 99%

Laboratory-frame electron angular distributions: Probing the chemical environment through intramolecular electron scattering

et al. 2013

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PostprintThis is the accepted version of a paper published in Physical Review A. Atomic, Molecular, and Optical Physics. This paper has been peer-reviewed but does not include the final publisher proof-corrections or journal pagination. AbstractCarbon 1s photoelectron asymmetry parameters β for the chlorinated and the methyl carbon atom of CH 3 CH 2 Cl, CH 3 CHCl 2 , and CH 3 CCl 3 have been measured using synchrotron radiation in the 340-600 eV energy range. We provide experimental evidence that the intramolecular scattering strongly affects β values, even far from the ionization threshold. The results are in agreement with B-spline DFT calculations, making it possible to single out the behavior of the various continuum partial waves. We conclude that the intramolecular scattering makes electron angular distributions a sensitive probe of the chemical environment, even in isolated gas phase molecules.

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Identifying and Understanding Strong Vibronic Interaction Effects Observed in the Asymmetry of Chiral Molecule Photoelectron Angular Distributions

et al. 2017

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Ivan (2017) Identifying and understanding strong vibronic interaction effects observed in the asymmetry of chiral molecule photoelectron angular distributions. ChemPhysChem, 18 (5 A note on versions:The version presented here may differ from the published version or from the version of record. If you wish to cite this item you are advised to consult the publisher's version. Please see the repository url above for details on accessing the published version and note that access may require a subscription. AbstractElectron-ion coincidence imaging is used to study chiral asymmetry in the angular distribution of electrons emitted from randomly-oriented enantiomers of two molecules, methyloxirane and trifluoromethyloxirane, upon ionization by circularly polarized VUV synchrotron radiation. Vibrationally-resolved photoelectron circular dichroism (PECD) measurements of the outermost orbital ionization reveal unanticipated large fluctuations in the magnitude of the forward-backward electron scattering asymmetry, including even a complete reversal of direction. Identification and assignment of the vibrational excitations is supported by Franck-Condon simulations of the photoelectron spectra. A previously proposed quasi-diatomic model for PECD is developed and extended to treat polyatomic systems. The parametric dependence of the electronic dipole matrix elements on nuclear geometry is evaluated in the adiabatic approximation, and provokes vibrational level dependent shifts in amplitude and phase, to which the chiral photoelectron angular distributions are especially sensitive. It is shown that single quantum excitation of those vibrational modes which experience only a relatively small displacement of the ion equilibrium geometry along the normal coordinate, and which are then only weakly excited in the Franck-Condon limit, can be accompanied by big shifts in scattering phase; hence the observed big fluctuations in PECD asymmetry for such modes.

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Vibrational effects on the shape resonance energy in theK-shell photoionization spectra of CO

Cited by 41 publications

References 12 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

Laboratory-frame electron angular distributions: Probing the chemical environment through intramolecular electron scattering

Identifying and Understanding Strong Vibronic Interaction Effects Observed in the Asymmetry of Chiral Molecule Photoelectron Angular Distributions

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