Excitation of vibrational quanta in furfural by intermediate-energy electrons

Jones, D. B.; Neves, Raiane A.L.; Lopes, M. C. A.; Costa, Romarly F. da; Varella, Márcio T. do N.; Bettega, M. H. F.; Lima, Marco A. P.; Garcı́a, Gustavo; Blanco, F.; Brunger, M. J.

doi:10.1063/1.4936631

Cited by 9 publications

(16 citation statements)

References 56 publications

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“…1(b), we again plot the experimental ICS sums for electronic-state and vibrational excitation, 6 and our BEB results 33,36 and the sum of all these component cross sections, but now we compare them to our IAM-SCAR+I results for the total cross section (TCS), rotational ICS, elastic ICS and, as before, the total inelastic ICS. Note that all our IAM-SCAR+I theory results are summarised in Table II.…”

Section: Resultsmentioning

confidence: 99%

“…1(a) are the results of our total ionization cross section (TICS) calculation using a BEB approach, 33,36 and our total inelastic ICS (except for vibrational excitation) from our current IAM-SCAR+I computation. If we now add the sum of our electronic-state ICSs to the sum of the vibrational ICSs from Jones et al 6 and our TICS, then that might be compared to the IAM-SCAR+I total inelastic ICS. We note that we are not strictly comparing "apples with apples" in this case, as the former sum does not include an ICS for neutral dissociation while the IAM-SCAR+I result ignores vibrational excitation.…”

Section: Resultsmentioning

confidence: 99%

“…Also shown are a rotational ICS using a Born-dipole approach [21][22][23][24][25][26] (red ----), and a total ionization cross section from a BEB calculation (grey -· -). 33 The sum of the available measured electronic-state ICSs (this work), vibrational ICSs, 6 and their sum is also shown, as is the TICS + discrete excitations sum. See legend in figure and text for further details.…”

Section: Analysis Procedures and Theorymentioning

confidence: 99%

“…[4][5][6][7][8] The present submission is a new step in this series of investigations with furfural, and as it is the integral cross sections (ICSs) that are generally of most interest to the modelling communities [9][10][11][12][13][14] it therefore represents an important achievement. Note that this follows on from a similarly extensive study on phenol, [15][16][17][18][19][20] another important by-product from the application of atmosphericpressure plasmas to biomass.…”

Section: Introductionmentioning

confidence: 99%

“…6,7 This structural similarity also produces comparable features in their ground and excited state electronic structures (extensive discussion of the electronic structures of furan and furfural is available 4,5,[28][29][30] ), so that a comparison between their complementary cross sections might be feasible. In this case, the band I electronicstates in furfural 4,7 might correspond to the excitation of the 3 B 2 electronic-state in furan.…”

Section: Introductionmentioning

confidence: 99%

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The electron-furfural scattering dynamics for 63 energetically open electronic states

Costa

Varella

Bettega

et al. 2016

The Journal of Chemical Physics

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Electron collisions with phenol: Total, integral, differential, and momentum transfer cross sections and the role of multichannel coupling effects on the elastic channel J. Chem. Phys. 142, 104304 (2015) (2015)]. Generally, very good agreement is found. In addition, ICSs calculated with our independent atom model (IAM) with screening corrected additivity rule (SCAR) formalism, extended to account for interference (I) terms that arise due to the multi-centre nature of the scattering problem, are also reported. The sum of those ICSs gives the IAM-SCAR+I total cross section for electron-furfural scattering. Where possible, those calculated IAM-SCAR+I ICS results are compared against corresponding results from the present measurements with an acceptable level of accord being obtained. Similarly, but only for the band I and band II excited electronic states, we also present results from our Schwinger multichannel method with pseudopotentials calculations. Those results are found to be in good qualitative accord with the present experimental ICSs. Finally, with a view to assembling a complete cross section data base for furfural, some binary-encounter-Bethe-level total ionization cross sections for this collision system are presented. C 2016 AIP Publishing LLC. [http://dx

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Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Section: Analysis Procedures and Theorymentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

The electron-furfural scattering dynamics for 63 energetically open electronic states

Costa

Varella

Bettega

et al. 2016

The Journal of Chemical Physics

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Electron stimulated desorption from condensed pyrimidine and pyridazine

Ellis-Gibbings

Bass

Cloutier

et al. 2017

Phys. Chem. Chem. Phys.

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Low energy electron (LEE) interactions and the formation of transient negative ions play a dominant role in radiation-induced dissociation of condensed-phase biomolecules (e.g. in radiotherapy). Here we present data on the LEE-induced dissociation and desorption of the DNA/RNA-base and radiosensitizing agent analogues pyrimidine and pyridazine. Vapors of each molecule were condensed on either a Pt or Ar substrate to form a multilayer film or a submonolayer molecular target, respectively. These were irradiated with electrons of 0-80 eV and the desorbing anionic and cationic fragments analysed via time of flight mass spectrometry. The detected cations are the same species seen in gas-phase mass spectra, albeit of differing relative intensity. Anion yield functions exhibit strong maxima, indicating that transient negative ions contribute significantly, via dissociative electron attachment (DEA), to molecular dissociation below 20 eV. For both molecules, the <5 eV shape resonances, seen experimentally and predicted by theory, do not result in fragment desorption. The main anionic fragments are H and CN for both molecules, additionally the fragments C, CH CH and CHN desorb from pyrimidine and C and CH from pyridazine, with some resonances lying above the ionization limit. Pyrimidine shows higher anion desorption yields than pyridazine for all species except H. The anion signal also comprises dipolar dissociation (DD), investigated in both anionic and cationic yield functions. From analysis of anion and cation yields, fragmentation pathways are suggested. The direct ionization pathway provides information on the appearance energies for cations and their production processes in condensed phase.

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Theoretical and experimental differential cross sections for electron impact excitation of the electronic bands of furfural

Jones

Neves

Lopes

et al. 2016

The Journal of Chemical Physics

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We report results from a joint experimental and theoretical investigation into electron scattering from the important industrial species furfural (C5H4O2). Specifically, differential cross sections (DCSs) have been measured and calculated for the electron-impact excitation of the electronic states of C5H4O2. The measurements were carried out at energies in the range 20-40 eV, and for scattered-electron angles between 10° and 90°. The energy resolution of those experiments was typically ∼80 meV. Corresponding Schwinger multichannel method with pseudo-potential calculations, for energies between 6-50 eV and with and without Born-closure, were also performed for a sub-set of the excited electronic-states that were accessed in the measurements. Those calculations were undertaken at the static exchange plus polarisation-level using a minimum orbital basis for single configuration interaction (MOB-SCI) approach. Agreement between the measured and calculated DCSs was qualitatively quite good, although to obtain quantitative accord, the theory would need to incorporate even more channels into the MOB-SCI. The role of multichannel coupling on the computed electronic-state DCSs is also explored in some detail.

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Excitation of vibrational quanta in furfural by intermediate-energy electrons

Cited by 9 publications

References 56 publications

The electron-furfural scattering dynamics for 63 energetically open electronic states

The electron-furfural scattering dynamics for 63 energetically open electronic states

Electron stimulated desorption from condensed pyrimidine and pyridazine

Theoretical and experimental differential cross sections for electron impact excitation of the electronic bands of furfural

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