title: Vibrationally Resolved B 1s Photoionization Cross Section of BF3.
abstract: Photoelectron diffraction is a well-established technique for structural characterization of solids, based on the interference of the native photoelectron wave with those scattered from the neighboring atoms. For isolated systems in the gas phase similar studies suffer from orders of magnitude lower signals due to the very small sample density. Here we present a detailed study of the vibrationally resolved B 1s photoionization cross section of BF3 molecule. A combination of high-resolution photoelectron spectroscopy measurements and of state-of-the-art static-exchange and time-dependent DFT 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 photoelectron diffraction phenomena. The diffraction pattern allows one to access structural information both for the ground neutral state of the molecule and for the core-ionized cation. Due to a significant change in geometry between the ground and the B 1s(-1) core-ionized state in the BF3 molecule, several vibrational final states of the cation are populated, allowing investigation of eight different relative vibrationally resolved photoionization cross sections. Effects due to recoil induced by the photoelectron emission are also discussed.
authors.affiliation: †Departamento de Química, Módulo 13, Universidad Autónoma de Madrid, 28049 Madrid, Spain.
authors.forename: D
authors.initials: D
authors.lastname: Ayuso
authors.affiliation: ‡Institute of Multidisciplinary Research for Advanced Materials, Tohoku University, Sendai 980-8577, Japan.
authors.forename: M
authors.initials: M
authors.lastname: Kimura
authors.affiliation: §Department of Physics and Astronomy, University of Turku, 20014 Turku, Finland.
authors.forename: K
authors.initials: K
authors.lastname: Kooser
authors.affiliation: ∥Synchrotron SOLEIL, L'Orme des Merisiers, Saint-Aubin, BP 48, 91192 Gif-sur-Yvette Cedex, France.
authors.forename: M
authors.initials: M
authors.lastname: Patanen
authors.affiliation: †Departamento de Química, Módulo 13, Universidad Autónoma de Madrid, 28049 Madrid, Spain.
authors.forename: E
authors.initials: E
authors.lastname: Plésiat
authors.affiliation: †Departamento de Química, Módulo 13, Universidad Autónoma de Madrid, 28049 Madrid, Spain.
authors.forename: L
authors.initials: L
authors.lastname: Argenti
authors.affiliation: ‡Institute of Multidisciplinary Research for Advanced Materials, Tohoku University, Sendai 980-8577, Japan.
authors.forename: S
authors.initials: S
authors.lastname: Mondal
authors.affiliation: ∥Synchrotron SOLEIL, L'Orme des Merisiers, Saint-Aubin, BP 48, 91192 Gif-sur-Yvette Cedex, France.
authors.forename: O
authors.initials: O
authors.lastname: Travnikova
authors.affiliation: ‡Institute of Multidisciplinary Research for Advanced Materials, Tohoku University, Sendai 980-8577, Japan.
authors.forename: K
authors.initials: K
authors.lastname: Sakai
authors.affiliation: †Departamento de Química, Módulo 13, Universidad Autónoma de Madrid, 28049 Madrid, Spain.
authors.forename: A
authors.initials: A
authors.lastname: Palacios
authors.affiliation: §Department of Physics and Astronomy, University of Turku, 20014 Turku, Finland.
authors.forename: E
authors.initials: E
authors.lastname: Kukk
authors.affiliation: ⊥Dipartimento di Scienze Chimiche e Farmaceutiche, Università di Trieste and CNR-Istituto Officina dei Materiali, 34127 Trieste, Italy.
authors.forename: P
authors.initials: P
authors.lastname: Decleva
authors.affiliation: ‡Institute of Multidisciplinary Research for Advanced Materials, Tohoku University, Sendai 980-8577, Japan.
authors.forename: K
authors.initials: K
authors.lastname: Ueda
authors.affiliation: †Departamento de Química, Módulo 13, Universidad Autónoma de Madrid, 28049 Madrid, Spain.|¶Instituto Madrileño de Estudios Avanzados en Nanociencia (IMDEA-Nanociencia), Cantoblanco, 28049 Madrid, Spain.|#Condensed Matter Physics Center (IFIMAC), Universidad Autónoma de Madrid, 28049 Madrid, Spain.
authors.forename: F
authors.initials: F
authors.lastname: Martín
authors.affiliation: ∥Synchrotron SOLEIL, L'Orme des Merisiers, Saint-Aubin, BP 48, 91192 Gif-sur-Yvette Cedex, France.|∇Extreme Light Infrastructure - Nuclear Physics (ELI-NP), "Horia Hulubei" National Institute for Physics and Nuclear Engineering, 30 Reactorului Street, RO-077125 Măgurele, Jud. Ilfov, Romania.
authors.forename: C
authors.initials: C
authors.lastname: Miron