A study of the unimolecular decomposition of internal-energy-selected furan molecular ions by threshold-photoelectron–photoion coincidence spectroscopy

Rennie, Emma E.; Cooper, Louise; Johnson, Chris; Parker, John E.; Mackie, R. A.; Shpinkova, L.G.; Holland, D.M.P.; Shaw, David; Hayes, M. A.

doi:10.1016/s0301-0104(00)00346-3

Cited by 41 publications

(36 citation statements)

References 28 publications

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“…These are given together with the proposed, tentative assignments of the vibrational modes. In the threshold photoelectron spectrum of the related molecule furan [19], the first ionization band X 2 A 2 , displays similar characteristics, i. e. short vibrational series and energies corresponding to that of the ground state. However, in the furan spectrum these vibrational series are not superimposed on a broad peak as is observed for isoxazole in the present work.…”

Section: Accepted Manuscriptmentioning

confidence: 96%

Threshold photoelectron studies of isoxazole over the energy range 9.9–30eV

et al. 2010

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The threshold photoelectron spectrum of the isoxazole molecule, C 3 H 3 NO has been measured over the photon energy range 9.9eV to 30eV with the use of synchrotron radiation. In the 9.9-10.8 eV range, corresponding to photoionization from the highest occupied molecular orbital 3a"(π 3 ), seven well resolved vibrational series have been observed and their modes are tentatively assigned. A strong adiabatic ionization, with an energy of 11.132 ± 0.003eV corresponding to the 2a'' (π 2 ) band, has also been observed. This is followed by a single vibrational series of the v C-H stretching mode.Photoelectron bands in the energy region 13-30 eV have also been identified, some for the first time.

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Section: Accepted Manuscriptmentioning

confidence: 96%

Threshold photoelectron studies of isoxazole over the energy range 9.9–30eV

et al. 2010

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“…The threshold photoelectron spectrum of trimethylene oxide is plotted in figure 1 and is generally similar to the HeI excited spectrum [12][13][14]. The results from the OVGF calculations show that the single particle model of ionization [34] These relative intensity variations in the HeI excited and threshold photoelectron spectra of trimethylene oxide are typical of those observed in small polyatomic molecules [36,37].…”

Section: Threshold Photoelectron Spectrummentioning

confidence: 75%

The valence shell electronic states of trimethylene oxide studied by photoabsorption andab initiomultireference configuration interaction calculations

Walker¹,

Holland²,

Shaw³

et al. 2009

Molecular Physics

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“…Furthermore, experimental high-resolution photoelectron spectra of furane are reported in the literature,77–79 where single vibronic bands are detectable, and therefore the reliability of the approaches can be checked by compraing experimental and theoretical results. In this work, the experimental data will be taken from ref 79. which is, to the best of our knowledge, the most recent and highest resolution spectrum available in the literature.…”

Section: Applicationsmentioning

confidence: 99%

“…Comparison of the theoretical photoionization spectrum of furane, computed at the OVGF/cc-pVTZ level and using the VG|FC vibronic model, with the experimental spectrum, taken from ref 79. The experimental spectrum shifted by 2000 cm −1 is also reported.…”

Section: Figurementioning

confidence: 99%

Assessment of Electron Propagator Methods for the Simulation of Vibrationally Resolved Valence and Core Photoionization Spectra

Baiardi

Paoloni

Barone

et al. 2017

J. Chem. Theory Comput.

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The analysis of photoelectron spectra is usually facilitated by quantum mechanical simulations. Because of the recent improvement of experimental techniques, the resolution of experimental spectra is rapidly increasing, and the inclusion of vibrational effects is usually mandatory to obtain a reliable reproduction of the spectra. With the aim of defining a robust computational protocol, a general time-independent formulation to compute different kinds of vibrationally resolved electronic spectra has been generalized to also support photoelectron spectroscopy. The electronic structure data underlying the simulation are computed using different electron propagator approaches. In addition to the more standard approaches, a new and robust implementation of the second-order self-energy approximation of the electron propagator based on a transition operator reference (TOEP2) is presented. To validate our implementation, a series of molecules has been used as test cases. The result of the simulations shows that, for ultraviolet photoionization spectra, the more accurate nondiagonal approaches are needed to obtain a reliable reproduction of vertical ionization energies but that diagonal approaches are sufficient for energy gradients and pole strengths. For X-ray photoelectron spectroscopy, the TOEP2 approach, besides being more efficient, is also the most accurate in the reproduction of both vertical ionization energies and vibrationally resolved bandshapes.

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A study of the unimolecular decomposition of internal-energy-selected furan molecular ions by threshold-photoelectron–photoion coincidence spectroscopy

Cited by 41 publications

References 28 publications

Threshold photoelectron studies of isoxazole over the energy range 9.9–30eV

Threshold photoelectron studies of isoxazole over the energy range 9.9–30eV

The valence shell electronic states of trimethylene oxide studied by photoabsorption andab initiomultireference configuration interaction calculations

Assessment of Electron Propagator Methods for the Simulation of Vibrationally Resolved Valence and Core Photoionization Spectra

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