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BF3 Valence and Rydberg States As Probed by Electron Energy Loss Spectroscopy and ab Initio Calculations

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    BF3 Valence and Rydberg States As Probed by Electron Energy Loss Spectroscopy and ab Initio Calculations
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    † Laboratoire de Physique des Lasers, Atomes et Molécules (PhLAM), UMR CNRS 8523, Université de Lille, F-59655 Villeneuve d’ Ascq Cedex, France
    ‡ Department of Physics, Sophia University, Tokyo 102-8554, Japan
    § Laboratório de Colisões Atómicas e Moleculares, CEFITEC, Departamento de Física, Faculdade de Ciências e Tecnologia, Universidade Nova de Lisboa, 2829-516 Caparica, Portugal
    *M. Hoshino. Tel: (+81) 3 3238 4227. E-mail: [email protected]
    *P. Limão-Vieira. Tel: (+351) 21 294 78 59. E-mail: [email protected]
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    The Journal of Physical Chemistry A

    Cite this: J. Phys. Chem. A 2014, 118, 46, 10955–10966
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    https://doi.org/10.1021/jp509375y
    Published October 22, 2014
    Copyright © 2014 American Chemical Society
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    Abstract

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    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 differential 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).

    Copyright © 2014 American Chemical Society

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    This article is cited by 6 publications.

    1. Richard Schier, Ana M. Valencia, Caterina Cocchi. Microscopic Insight into the Electronic Structure of BCF-Doped Oligothiophenes from Ab Initio Many-Body Theory. The Journal of Physical Chemistry C 2020, 124 (26) , 14363-14370. https://doi.org/10.1021/acs.jpcc.0c03124
    2. S. Ohtomi, M. Hoshino, A. Suga, H. Kato, D. Duflot, P. Limão-Vieira, and H. Tanaka . Studies on GeF4 Valence and Rydberg States by Electron Impact Spectroscopy and Ab Initio Calculations. The Journal of Physical Chemistry A 2016, 120 (46) , 9170-9177. https://doi.org/10.1021/acs.jpca.6b09138
    3. M. Hoshino, D. Duflot, P. Limão-Vieira, S. Ohtomi, H. Tanaka. Experimental scaling of plane-Born cross sections and ab initio assignments for electron-impact excitation and dissociation of XF4 (X = C, Si, and Ge) molecules. The Journal of Chemical Physics 2017, 146 (14) https://doi.org/10.1063/1.4979299
    4. H. Tanaka, M. J. Brunger, L. Campbell, H. Kato, M. Hoshino, A. R. P. Rau. Scaled plane-wave Born cross sections for atoms and molecules. Reviews of Modern Physics 2016, 88 (2) https://doi.org/10.1103/RevModPhys.88.025004
    5. M. Hoshino, P. Limão-Vieira, A. Suga, H. Kato, F. Ferreira da Silva, F. Blanco, G. García, H. Tanaka. Crossed-beam experiment for the scattering of low- and intermediate-energy electrons from BF3: A comparative study with XF3 (X = C, N, and CH) molecules. The Journal of Chemical Physics 2015, 143 (2) https://doi.org/10.1063/1.4926539
    6. P. Limão-Vieira, F. Ferreira da Silva, D. Almeida, M. Hoshino, H. Tanaka, D. Mogi, T. Tanioka, N. J. Mason, S. V. Hoffmann, M.-J. Hubin-Franskin, J. Delwiche. Electronic excitation of carbonyl sulphide (COS) by high-resolution vacuum ultraviolet photoabsorption and electron-impact spectroscopy in the energy region from 4 to 11 eV. The Journal of Chemical Physics 2015, 142 (6) https://doi.org/10.1063/1.4907200
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    The Journal of Physical Chemistry A

    Cite this: J. Phys. Chem. A 2014, 118, 46, 10955–10966
    Click to copy citationCitation copied!
    https://doi.org/10.1021/jp509375y
    Published October 22, 2014
    Copyright © 2014 American Chemical Society
    Request reuse permissions

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