Electron correlation effects in the valence shell photoelectron spectra of haloethenes

Potts, A.W.; Benson, James M.; Novak, Igor; Svensson, W. Agneta

doi:10.1016/0301-0104(87)80039-3

Cited by 11 publications

(7 citation statements)

References 21 publications

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“…The calculated vertical (adiabatic) ionization energies obtained for the ground ionic state The optimized geometries at the CAS (12,8) or CAS (11,8) level for the neutral molecule and the molecular ion respectively, with or without the state average option, are summarized in table 3.…”

Section: Results Of the Calculationsmentioning

confidence: 99%

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A photoelectron spectroscopic investigation of vinyl fluoride (C₂H₃F): the HeI, threshold and CIS photoelectron spectroscopy

Locht¹,

Leyh²,

Dehareng³

et al. 2009

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

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The threshold photoelectron spectrum (TPES) and the constant ion state (CIS) spectra of the individual ionic states of C 2 H 3 F have been recorded using synchrotron radiation. For comparison a well-resolved HeI photoelectron spectrum (HeI-PES) has also been measured and analysed in detail. The TPES has been measured between 9.5 eV and 35 eV photon energy. Numerous vibrational structures, reported for the first time, observed in the ground state and the six excited states of the cation are analysed. Quantum chemical calculations have been performed and provide strong support to the assignments. State-selected CIS spectra highlighted the major importance of autoionization for the production of almost all ionized states of C 2 H 3 F observed in this work.

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Section: Results Of the Calculationsmentioning

confidence: 99%

“…Bieri et al [4,5] and Potts et al [12] extended their calculations to interpret the HeII-PES which also involves ionization from the inner-valence shell orbitals. Semi-empirical, HAM/3 and many-body Green's function calculations were used.…”

Section: Introductionmentioning

confidence: 99%

A photoelectron spectroscopic investigation of vinyl fluoride (C₂H₃F): the HeI, threshold and CIS photoelectron spectroscopy

Locht¹,

Leyh²,

Dehareng³

et al. 2009

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

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“…A few experimental works reported the HeI-and HeII-photo-electron (PES) spectroscopy of C 2 H 3 F [20,[32][33][34][35]. We measured recently the high resolution HeI-and threshold photoelectron spectra of the same system [36] and the results will be reported in a forthcoming paper.…”

Section: Discussion Of the Experimental Datamentioning

confidence: 97%

“…Several theoretical calculations were applied to C 2 H 3 F and its molecular ion [33][34][35]37] and the above mentioned molecular orbital description accounted for the observed electronic bands. Table 3.…”

Section: Discussion Of the Experimental Datamentioning

confidence: 99%

The vacuum UV photoabsorption spectroscopy of vinyl fluoride (C2H3F): The vibrational fine structure and its analysis

et al. 2009

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The vacuum UV photoabsorption spectrum of C 2 H 3 F has been examined in detail between 6 eV and 25 eV photon energy by using synchrotron radiation. The analysis of the data is supported by ab initio quantum mechanical calculations applied to valence and Rydberg excited states of C 2 H 3 F. At 7.6 eV the π → π * and the 2a" → 3s transitions are observed. An analysis is proposed and applied to the mixed fine structure belonging to these transitions. For the π → π * transition one single long vibrational progression is observed with hcω e = 95 ± 7 meV (766 ± 56 cm -1 ) and its adiabatic excitation energy is 6.892 eV (55 588 cm -1 ). The 2a" → 3s transition is characterized by a single short progression with hcω e = 167 ± 10 meV (1350 ± 80 cm -1 ) starting at 6.974 eV (56 249 cm -1 ). From the present ab initio calculations these two wavenumbers best correspond to the vibrational modes υ 9 (CH 2 rock in-plane, FCC-bend) and υ 6 (CH 2 rock in-plane, CF stretch) calculated at 615 cm -1 in the π * state and 1315 cm -1 in the ( 2 A")3s Rydberg state respectively. The C=C stretching could not be excluded. The dense structured spectrum observed between 8.0 eV and 10.5 eV has been analyzed in terms of vibronic transitions to Rydberg states all converging to the C 2 H 3 F + (X A") ionic ground state. An analysis of the associated complex fine structure of the individual Rydberg states has been attempted providing average values of the wavenumbers, e.g., for the ( 2 A")3p Rydberg state hcω 9 = 60 ± 1 meV (or 484 ± 8 cm -1 ), hcω 7 = 151 ± 7 meV (or 1218 ± 60 cm -1 ), hcω 4 = 191 ± 3 meV (or 1540 ± 24 cm -1 ). The assignment of hcω = 105 ± 5 meV (or 823 ± 40 cm -1 ) is discussed. These experimental values are in good agreement with the theoretical predictions for C 2 H 3 F + [R. Locht, B. Leyh, D. Dehareng, K. Hottmann, H. Baumgärtel, Chem. Phys. (in press)]. Above 10.5 eV and up to 25 eV several broad and strong bands are tentatively assigned to transitions to valence (V-V) and/or Rydberg (V-R) states converging to excited ionic states of C 2 H 3 F.

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“…Potts et al have also recorded the photoelectron spectra at a range of different photon energies [6], allowing examination of how the photoionisation cross-section varies with photon energy. Non-coincident photoionisation studies using tunable vacuum-UV radiation have been performed on both tri-and tetrachloroethene by Watanabe et al [7].…”

Section: Introductionmentioning

confidence: 99%

Threshold photoelectron photoion coincidence spectroscopy of trichloroethene and tetrachloroethene

et al. 2008

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The threshold photoelectron, the threshold photoelectron photoion coincidence and ion breakdown spectra of trichloroethene and tetrachloroethene have been recorded from 9 -22 eV. Comparisons with the equivalent data for the three dichloroethene molecules and theoretical calculations highlight the nature of the orbitals involved during photoionisation in this energy range. The ground electronic state of C 2 HCl 3 + (C 2 Cl 4 + ) is bound, with excited valence states dissociating to C 2 HCl 2 + (C 2 Cl 3 + ) and C 2 HCl + (C 2 Cl 2 + ). Appearance energies suggest that C 2 HCl + forms from C 2 HCl 3 + by loss of two chlorine atoms, whereas C 2 Cl 2 + forms from C 2 Cl 4 + by loss of a Cl 2 molecule. The translational kinetic energy release into C 2 HCl 2 + (C 2 Cl 3 + ) + Cl is determined as a function of energy. In both cases, the fraction of the available energy released into translational energy of the two products decreases as the photon energy increases.3

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Electron correlation effects in the valence shell photoelectron spectra of haloethenes

Cited by 11 publications

References 21 publications

A photoelectron spectroscopic investigation of vinyl fluoride (C₂H₃F): the HeI, threshold and CIS photoelectron spectroscopy

A photoelectron spectroscopic investigation of vinyl fluoride (C₂H₃F): the HeI, threshold and CIS photoelectron spectroscopy

The vacuum UV photoabsorption spectroscopy of vinyl fluoride (C2H3F): The vibrational fine structure and its analysis

Threshold photoelectron photoion coincidence spectroscopy of trichloroethene and tetrachloroethene

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Electron correlation effects in the valence shell photoelectron spectra of haloethenes

Cited by 11 publications

References 21 publications

A photoelectron spectroscopic investigation of vinyl fluoride (C2H3F): the HeI, threshold and CIS photoelectron spectroscopy

A photoelectron spectroscopic investigation of vinyl fluoride (C2H3F): the HeI, threshold and CIS photoelectron spectroscopy

The vacuum UV photoabsorption spectroscopy of vinyl fluoride (C2H3F): The vibrational fine structure and its analysis

Threshold photoelectron photoion coincidence spectroscopy of trichloroethene and tetrachloroethene

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A photoelectron spectroscopic investigation of vinyl fluoride (C₂H₃F): the HeI, threshold and CIS photoelectron spectroscopy

A photoelectron spectroscopic investigation of vinyl fluoride (C₂H₃F): the HeI, threshold and CIS photoelectron spectroscopy