BF3 valence and Rydberg states as probed by electron energy loss spectroscopy and ab Initio calculations

D. Duflot, M. Hoshino, P. Limão-Vieira, A. Suga, H. Kato, H. Tanaka

Research output: Contribution to journalArticle

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Abstract

In this contribution we probe BF3 low-lying excited singlet states measured at 100 eV, 2.8° scattering angle and triplet states at 40 eV, 40° scattering angle, while sweeping the energy loss over the range 10.0-20.0 eV. The electronic state spectroscopy has been investigated and the assignments supported by quantum chemical calculations. This provides the first comprehensive investigation of all singlet and triplet excited electronic states of boron trifluoride up to the first ionization potential. A generalized oscillator strength analysis is employed to derive oscillator strength f0 value and integral cross sections (ICSs) from the corresponding di fferential cross sections (DCSs). The f0 value is compared with the optical oscillator strength (OOS) from photoabsorption, and the unscaled Born ICSs are then compared with relevant energy and binary-encounter and f-scaled Born cross section (BEf-scaling) results determined as a part of this investigation. The lowest n members of the Rydberg series have been assigned as converging to the lowest ionization energy limits of boron trifluoride and classified according to the magnitude of the quantum defects (δ). (Graph Presented).

Original languageEnglish
Pages (from-to)10955-10966
Number of pages12
JournalJournal of Physical Chemistry A
Volume118
Issue number46
DOIs
Publication statusPublished - 20 Nov 2014

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Rydberg states
Ionization potential
Electron energy loss spectroscopy
Electronic states
energy dissipation
oscillator strengths
Scattering
electron energy
boron fluorides
valence
cross sections
Excited states
spectroscopy
Energy dissipation
Spectroscopy
Defects
Rydberg series
photoabsorption
scattering
electronics

Cite this

Duflot, D. ; Hoshino, M. ; Limão-Vieira, P. ; Suga, A. ; Kato, H. ; Tanaka, H. / BF3 valence and Rydberg states as probed by electron energy loss spectroscopy and ab Initio calculations. In: Journal of Physical Chemistry A. 2014 ; Vol. 118, No. 46. pp. 10955-10966.
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title = "BF3 valence and Rydberg states as probed by electron energy loss spectroscopy and ab Initio calculations",
abstract = "In this contribution we probe BF3 low-lying excited singlet states measured at 100 eV, 2.8° scattering angle and triplet states at 40 eV, 40° scattering angle, while sweeping the energy loss over the range 10.0-20.0 eV. The electronic state spectroscopy has been investigated and the assignments supported by quantum chemical calculations. This provides the first comprehensive investigation of all singlet and triplet excited electronic states of boron trifluoride up to the first ionization potential. A generalized oscillator strength analysis is employed to derive oscillator strength f0 value and integral cross sections (ICSs) from the corresponding di fferential cross sections (DCSs). The f0 value is compared with the optical oscillator strength (OOS) from photoabsorption, and the unscaled Born ICSs are then compared with relevant energy and binary-encounter and f-scaled Born cross section (BEf-scaling) results determined as a part of this investigation. The lowest n members of the Rydberg series have been assigned as converging to the lowest ionization energy limits of boron trifluoride and classified according to the magnitude of the quantum defects (δ). (Graph Presented).",
author = "D. Duflot and M. Hoshino and P. Lim{\~a}o-Vieira and A. Suga and H. Kato and H. Tanaka",
note = "D.D. acknowledges support from the CaPPA project (Chemical and Physical Properties of the Atmosphere), funded by the French National Research Agency (ANR) through the PIA (Programme d'Investissement d'Avenir) under contract ANR-10-LABX-005. This work was granted access to the HPC resources of CINES under the allocation 2014-088620 made by GENCI (Grand Equipement National de Calcul Intensif). The Centre de Ressources Informatiques (CRI) of the Universite Lillel also provided computing time for part of the calculations. P.L.-V. acknowledges the Portuguese Foundation for Science and Technology (FCT-MEC) for partial support from the research grants PEst-OE/FIS/UI0068/2014 and PTDC/FIS-ATO/1832/2012. P.L.-V. also acknowledges his Visiting Professor position at Sophia University, Tokyo, Japan. This work was conducted under the support of the Japanese Ministry of Education, Sport, Culture. and Technology.",
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BF3 valence and Rydberg states as probed by electron energy loss spectroscopy and ab Initio calculations. / Duflot, D.; Hoshino, M.; Limão-Vieira, P.; Suga, A.; Kato, H.; Tanaka, H.

In: Journal of Physical Chemistry A, Vol. 118, No. 46, 20.11.2014, p. 10955-10966.

Research output: Contribution to journalArticle

TY - JOUR

T1 - BF3 valence and Rydberg states as probed by electron energy loss spectroscopy and ab Initio calculations

AU - Duflot, D.

AU - Hoshino, M.

AU - Limão-Vieira, P.

AU - Suga, A.

AU - Kato, H.

AU - Tanaka, H.

N1 - D.D. acknowledges support from the CaPPA project (Chemical and Physical Properties of the Atmosphere), funded by the French National Research Agency (ANR) through the PIA (Programme d'Investissement d'Avenir) under contract ANR-10-LABX-005. This work was granted access to the HPC resources of CINES under the allocation 2014-088620 made by GENCI (Grand Equipement National de Calcul Intensif). The Centre de Ressources Informatiques (CRI) of the Universite Lillel also provided computing time for part of the calculations. P.L.-V. acknowledges the Portuguese Foundation for Science and Technology (FCT-MEC) for partial support from the research grants PEst-OE/FIS/UI0068/2014 and PTDC/FIS-ATO/1832/2012. P.L.-V. also acknowledges his Visiting Professor position at Sophia University, Tokyo, Japan. This work was conducted under the support of the Japanese Ministry of Education, Sport, Culture. and Technology.

PY - 2014/11/20

Y1 - 2014/11/20

N2 - In this contribution we probe BF3 low-lying excited singlet states measured at 100 eV, 2.8° scattering angle and triplet states at 40 eV, 40° scattering angle, while sweeping the energy loss over the range 10.0-20.0 eV. The electronic state spectroscopy has been investigated and the assignments supported by quantum chemical calculations. This provides the first comprehensive investigation of all singlet and triplet excited electronic states of boron trifluoride up to the first ionization potential. A generalized oscillator strength analysis is employed to derive oscillator strength f0 value and integral cross sections (ICSs) from the corresponding di fferential cross sections (DCSs). The f0 value is compared with the optical oscillator strength (OOS) from photoabsorption, and the unscaled Born ICSs are then compared with relevant energy and binary-encounter and f-scaled Born cross section (BEf-scaling) results determined as a part of this investigation. The lowest n members of the Rydberg series have been assigned as converging to the lowest ionization energy limits of boron trifluoride and classified according to the magnitude of the quantum defects (δ). (Graph Presented).

AB - In this contribution we probe BF3 low-lying excited singlet states measured at 100 eV, 2.8° scattering angle and triplet states at 40 eV, 40° scattering angle, while sweeping the energy loss over the range 10.0-20.0 eV. The electronic state spectroscopy has been investigated and the assignments supported by quantum chemical calculations. This provides the first comprehensive investigation of all singlet and triplet excited electronic states of boron trifluoride up to the first ionization potential. A generalized oscillator strength analysis is employed to derive oscillator strength f0 value and integral cross sections (ICSs) from the corresponding di fferential cross sections (DCSs). The f0 value is compared with the optical oscillator strength (OOS) from photoabsorption, and the unscaled Born ICSs are then compared with relevant energy and binary-encounter and f-scaled Born cross section (BEf-scaling) results determined as a part of this investigation. The lowest n members of the Rydberg series have been assigned as converging to the lowest ionization energy limits of boron trifluoride and classified according to the magnitude of the quantum defects (δ). (Graph Presented).

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U2 - 10.1021/jp509375y

DO - 10.1021/jp509375y

M3 - Article

VL - 118

SP - 10955

EP - 10966

JO - Journal Of Physical Chemistry A

JF - Journal Of Physical Chemistry A

SN - 1089-5639

IS - 46

ER -