An experimental and theoretical investigation into the electronically excited states of para-benzoquinone

D. B. Jones, P. Limão-Vieira, M. Mendes, N. C. Jones, S. V. Hoffmann, R. F. Da Costa, M. T.D.N. Varella, M. H.F. Bettega, F. Blanco, G. García, O. Ingólfsson, M. A.P. Lima, M. J. Brunger

Research output: Contribution to journalArticle

10 Citations (Scopus)

Abstract

We report on a combination of experimental and theoretical investigations into the structure of electronically excited para-benzoquinone (pBQ). Here synchrotron photoabsorption measurements are reported over the 4.0-10.8 eV range. The higher resolution obtained reveals previously unresolved pBQ spectral features. Time-dependent density functional theory calculations are used to interpret the spectrum and resolve discrepancies relating to the interpretation of the Rydberg progressions. Electron-impact energy loss experiments are also reported. These are combined with elastic electron scattering cross section calculations performed within the framework of the independent atom model-screening corrected additivity rule plus interference (IAM-SCAR + I) method to derive differential cross sections for electronic excitation of key spectral bands. A generalized oscillator strength analysis is also performed, with the obtained results demonstrating that a cohesive and reliable quantum chemical structure and cross section framework has been established. Within this context, we also discuss some issues associated with the development of a minimal orbital basis for the single configuration interaction strategy to be used for our high-level low-energy electron scattering calculations that will be carried out as a subsequent step in this joint experimental and theoretical investigation.

Original languageEnglish
Article number184303
JournalJournal of Chemical Physics
Volume146
Issue number18
DOIs
Publication statusPublished - 14 May 2017

Fingerprint

quinones
Excited states
Electron scattering
electron scattering
excitation
Elastic scattering
cross sections
photoabsorption
spectral bands
Synchrotrons
progressions
scattering cross sections
oscillator strengths
configuration interaction
electron impact
Density functional theory
Energy dissipation
Screening
synchrotrons
elastic scattering

Keywords

  • DIFFERENTIAL CROSS-SECTIONS
  • P-BENZOQUINONE
  • ABSORPTION-SPECTRUM
  • NEGATIVE-ION
  • PHOTOELECTRON-SPECTROSCOPY
  • PHOTOSYSTEM-II

Cite this

Jones, D. B., Limão-Vieira, P., Mendes, M., Jones, N. C., Hoffmann, S. V., Da Costa, R. F., ... Brunger, M. J. (2017). An experimental and theoretical investigation into the electronically excited states of para-benzoquinone. Journal of Chemical Physics, 146(18), [184303]. https://doi.org/10.1063/1.4982940
Jones, D. B. ; Limão-Vieira, P. ; Mendes, M. ; Jones, N. C. ; Hoffmann, S. V. ; Da Costa, R. F. ; Varella, M. T.D.N. ; Bettega, M. H.F. ; Blanco, F. ; García, G. ; Ingólfsson, O. ; Lima, M. A.P. ; Brunger, M. J. / An experimental and theoretical investigation into the electronically excited states of para-benzoquinone. In: Journal of Chemical Physics. 2017 ; Vol. 146, No. 18.
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abstract = "We report on a combination of experimental and theoretical investigations into the structure of electronically excited para-benzoquinone (pBQ). Here synchrotron photoabsorption measurements are reported over the 4.0-10.8 eV range. The higher resolution obtained reveals previously unresolved pBQ spectral features. Time-dependent density functional theory calculations are used to interpret the spectrum and resolve discrepancies relating to the interpretation of the Rydberg progressions. Electron-impact energy loss experiments are also reported. These are combined with elastic electron scattering cross section calculations performed within the framework of the independent atom model-screening corrected additivity rule plus interference (IAM-SCAR + I) method to derive differential cross sections for electronic excitation of key spectral bands. A generalized oscillator strength analysis is also performed, with the obtained results demonstrating that a cohesive and reliable quantum chemical structure and cross section framework has been established. Within this context, we also discuss some issues associated with the development of a minimal orbital basis for the single configuration interaction strategy to be used for our high-level low-energy electron scattering calculations that will be carried out as a subsequent step in this joint experimental and theoretical investigation.",
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Jones, DB, Limão-Vieira, P, Mendes, M, Jones, NC, Hoffmann, SV, Da Costa, RF, Varella, MTDN, Bettega, MHF, Blanco, F, García, G, Ingólfsson, O, Lima, MAP & Brunger, MJ 2017, 'An experimental and theoretical investigation into the electronically excited states of para-benzoquinone', Journal of Chemical Physics, vol. 146, no. 18, 184303. https://doi.org/10.1063/1.4982940

An experimental and theoretical investigation into the electronically excited states of para-benzoquinone. / Jones, D. B.; Limão-Vieira, P.; Mendes, M.; Jones, N. C.; Hoffmann, S. V.; Da Costa, R. F.; Varella, M. T.D.N.; Bettega, M. H.F.; Blanco, F.; García, G.; Ingólfsson, O.; Lima, M. A.P.; Brunger, M. J.

In: Journal of Chemical Physics, Vol. 146, No. 18, 184303, 14.05.2017.

Research output: Contribution to journalArticle

TY - JOUR

T1 - An experimental and theoretical investigation into the electronically excited states of para-benzoquinone

AU - Jones, D. B.

AU - Limão-Vieira, P.

AU - Mendes, M.

AU - Jones, N. C.

AU - Hoffmann, S. V.

AU - Da Costa, R. F.

AU - Varella, M. T.D.N.

AU - Bettega, M. H.F.

AU - Blanco, F.

AU - García, G.

AU - Ingólfsson, O.

AU - Lima, M. A.P.

AU - Brunger, M. J.

N1 - sem pdf conforme despacho. Portuguese National Funding Agency FCT-MCTES - PD/BD/106038/2015 ; UID/FIS/00068/2013 ; Radiation Biology and Biophysics Doctoral Training Programme (RaBBiT) - PD/00193/2010 ; UCIBIO - UID/Multi/04378/2013 ; Spanish Ministerio de Economia, Industria y Competitividad - FIS2016-8440 ; EU - FP7-ITN-ARGENT-608163 ; European Community - 312284

PY - 2017/5/14

Y1 - 2017/5/14

N2 - We report on a combination of experimental and theoretical investigations into the structure of electronically excited para-benzoquinone (pBQ). Here synchrotron photoabsorption measurements are reported over the 4.0-10.8 eV range. The higher resolution obtained reveals previously unresolved pBQ spectral features. Time-dependent density functional theory calculations are used to interpret the spectrum and resolve discrepancies relating to the interpretation of the Rydberg progressions. Electron-impact energy loss experiments are also reported. These are combined with elastic electron scattering cross section calculations performed within the framework of the independent atom model-screening corrected additivity rule plus interference (IAM-SCAR + I) method to derive differential cross sections for electronic excitation of key spectral bands. A generalized oscillator strength analysis is also performed, with the obtained results demonstrating that a cohesive and reliable quantum chemical structure and cross section framework has been established. Within this context, we also discuss some issues associated with the development of a minimal orbital basis for the single configuration interaction strategy to be used for our high-level low-energy electron scattering calculations that will be carried out as a subsequent step in this joint experimental and theoretical investigation.

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KW - DIFFERENTIAL CROSS-SECTIONS

KW - P-BENZOQUINONE

KW - ABSORPTION-SPECTRUM

KW - NEGATIVE-ION

KW - PHOTOELECTRON-SPECTROSCOPY

KW - PHOTOSYSTEM-II

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U2 - 10.1063/1.4982940

DO - 10.1063/1.4982940

M3 - Article

VL - 146

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 18

M1 - 184303

ER -