# Vibrationally resolved B 1s photoionization cross section of BF 3

D Ayuso, M Kimura, K Kooser, M Patanen, E Plesiat, L Argenti, S Mondal, O Travnikova, K Sakai, A Palacios, et al.

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D Ayuso, M Kimura, K Kooser, M Patanen, E Plesiat, et al. Vibrationally resolved B 1s photoionization cross section of BF 3. Journal of Physics: Conference Series, 2015, 635 (11), pp.112134 10.1088/1742-6596/635/11/112134. [hal-01267020](https://hal-01267020)

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Vibrationally resolved B 1s photoionization cross section of BF<sub>3</sub>

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2015 J. Phys.: Conf. Ser. 635 112134

(http://iopscience.iop.org/1742-6596/635/11/112134)

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Vibrationally resolved B 1s photoionization cross section of BF<sub>3</sub>

D. Ayuso*<fnref n="1" />, M. Kimura†, K. Kooser†, M. Patanen¶, E. Plesiat*⊥, L. Argenti*, S. Mondal†, O. Travni-kova§, K. Sakai†, A. Palacios*, E. Kukk‡, P. DeclevaΔ, K. Ueda†, F. Martín*, C. Miron¶

**Synopsis** We present a study of the vibrationally resolved B 1s photoionization cross section of the BF₃ molecule. A combination of high-resolution photoelectron spectroscopy measurements and of state-of-the-art calculations shows the evolution of the photon energy dependence of the cross section from a complete trapping of the photoelectron wave (low energies) to oscillations due to intramolecular scattering [1, 2]. These diffraction patterns allow to access structural information of both the neutral molecule and the core-hole species generated upon photoabsorption [3].

The advent of third-generation synchrotron radiation facilities, in combination with high energy-resolution detection techniques, has opened the way for the investigation of vibrationally-resolved inner-shell photoionization in small molecules, where an electron is emitted from a 1s orbital of a first-row atom. We present a study on B 1s photoionization of BF₃, comparing experimental results with full first-principle calculations and showing that the most relevant features can be understood by means of simple models.

In order to calculate vibrationally-resolved cross sections, we have evaluated (bound and continuum) electronic wave functions using the static-exchange and the time-dependent DFT methods [4], developed by Decleva and collaborators, for different molecular geometries along the totally symmetric stretching mode. This mode is the most affected by the structural rearrangement accompanying core ionization [1, 2]. Our theoretical results are in good agreement with experimental measurements from SOLEIL synchrotron and, at high energies, qualitatively agree with a first-Born approximation model.

We have found that the relative cross sections show clear oscillations in the high-energy region as a function of photoelectron momentum which are due to an intramolecular scattering mechanism: in its way out of the molecule, the photoelectron is diffracted by the surrounding atomic centers, encoding the geometry of the molecule [1, 2, 3]. Very close to the photoionization threshold a complete trapping of the photoelectron is observed, manifesting itself

as an emission angle dependent shape resonance feature [1, 2].

<figure><img src="image_2.png" /><figcaption>**Figure 1.** Calculated cross section (upper panel) for different molecular orientations and vibrationally resolved cross section in the totally symmetric stretching mode (lower panel) for the case of randomly oriented molecules.</figcaption></figure>

References

[1] D. Ayuso *et al* 2015 *J. Phys. Chem. A* (Accepted)

[2] K. Ueda *et al* 2013 *J. Chem. Phys.* 139, 124306

[3] E. Kukk *et al* 2013 *Phys. Rev. A* 88, 033412

[4] H. Bachau *et al* 2001 *Rep. Prog. Phys.* 64, 1815

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<footnote>* Departamento de Química, Módulo 13, Universidad Autónoma de Madrid, Cantoblanco 28049, Madrid, Spain</footnote>

<footnote>† Institute of Multidisciplinary Research for Advanced Materials, Tohoku University, Sendai 980-8577, Japan</footnote>

<footnote>‡ Department of Physics and Astronomy, University of Turku, 2004 Turku, Finland</footnote>

<footnote>¶ Synchrotron SOLEIL, L'Orme des Merisiers, Saint-Aubin, BP 48, 91192 Gif-sur-Yvette Cedex, France</footnote>

<footnote>§ CNRS, UMR 7614, UPMC Univ Paris 06, LCPMR, 75005 Paris, France</footnote>

<footnote>⊥ Institut fur Physik, Humboldt-Universitat zu Berlin, Newtonstrasse 15, 12489 Berlin, Germany</footnote>

<footnote>Δ Dipartimento di Scienze Chimiche e Farmaceutiche, Università di Trieste, 34127, and CNR-IOM, Trieste, Italy</footnote>

<footnote>Instituto Madrileño de Estudios Avanzados en Nanociencia, Cantoblanco, 28049 Madrid, Spain</footnote>

<footnote n="1">¹E-mail: david.ayuso@uam.es</footnote>