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Vibrationally Resolved B 1s Photoionization Cross Section of BF<inf>3</inf>

Ayuso, D
•
Kimura, M.
•
Kooser, K.
altro
Miron, C.
2015
  • journal article

Periodico
JOURNAL OF PHYSICAL CHEMISTRY. A, MOLECULES, SPECTROSCOPY, KINETICS, ENVIRONMENT, & GENERAL THEORY
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 1s1 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.
DOI
10.1021/jp511416h
WOS
WOS:000356317300009
Archivio
http://hdl.handle.net/11368/2871470
info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-84931287902
http://pubs.acs.org/jpca
Diritti
closed access
FVG url
https://arts.units.it/request-item?handle=11368/2871470
Soggetti
  • Physical and Theoreti...

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Data di acquisizione
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Data di acquisizione
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