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View the table of contents for this issue, or go to the journal homepage for more 2015 J. Phys.: Conf. Ser. 635 112134
(http://iopscience.iop.org/1742-6596/635/11/112134)
Vibrationally resolved B 1s photoionization cross section of B F
3D. Ayuso*1, M. Kimura†, K. Koose r‡, M. Patane n¶, E. Ple siat*, L. Arge nti*, S. Mondal†, O. Travni-kova¶§, K. Sakai†, A. Palacios *, E. Kukk‡, P. De cle va, K. Ue da†, F. Martín*, C. Miron¶ *
Departamento de Química, Módulo 13, Universidad Autónoma de Madrid, Cantoblanco 28049, Madrid , Spain †
Institute of Multidisciplinary Research for Advanced Materials, Tohoku University, Sendai 980-8577, Japan ‡
Department of Physics and Astronomy, University of Turku, 20014 Turku, Finland
¶
Synchrotron SOLEIL, L'Orme des Merisiers, Saint-Aubin, BP 48, 91192 Gif-sur-Yvette Cedex, France
§
CNRS, UMR 7614, UPMC Univ Paris 06, LCPMR, 75005 Paris, France
Institut fur Physik, Humboldt-Universitat zu Berlin, Newtonstrasse 15, 12489 Berlin, Germany
Dipartimento di Scienze Chimiche e Farmaceutiche, Università di Trieste, 34127, and CNR-IOM, Trieste, Italy Instituto Madrileño de Estudios Avanzados en Nanociencia, Cantoblanco, 28049 Madrid, Spain Synopsis We present a study of the vibrationally resolved B 1s photoionization cross section of the BF3 mo
le-cule. A co mb ination of h igh-resolution photoelectron spectroscopy measurements and of state-of-the-art calcu la-tions shows the evolution of the photon energy dependence of the cross section from a co mplete trapping of the photoelectron wave (lo w energ ies) to oscillat ions due to intramolecula r scattering [1, 2]. These diffract ion pa t-terns allow to access structural information of both the neutral mo lecule and the core -hole species generated up-on photoabsoptiup-on [3].
The a dve nt of third-ge ne ration sync hrotron radiation fac ilities, in c ombina tion with high energy-resolution detection tec hniques , has ope ne d the way for the investigation of vibra-tiona lly-resolve d inne r-she ll photoionization in sma ll molec ule s, where a n e lectron is e mitte d from a 1s orbita l of a first-row atom. We pre-sent a study on B 1s photoioniza tion of BF3,
comparing e xperimenta l results with full first-princ iple c a lc ula tions a nd showing tha t the most re le va nt features ca n be understood by mea ns of simple models.
In order to ca lc ulate vibra tiona lly-resolve d cross sections, we ha ve e va luate d (bound and continuum) e lectronic wa ve functions using the static -e xc ha nge a nd the time-de pe ndent DFT me thods [4], de ve lope d by Dec le va a nd c olla b-ora tors, for differe nt molec ular ge ometries along the tota lly symmetric stretc hing mode. This mode is the most affecte d by the struc tura l rearra nge me nt acc ompa nying c ore ionization [1, 2]. Our the ore tica l results are in good a gree me nt with e xperime nta l me asure me nts from SOLEIL sync hrotron and, a t high e nergies, qua lita tive ly agree with a first-Born approxima tion model.
We ha ve found that the re lative cross sec-tions show c lea r osc illa sec-tions in the high-e ne rgy region as a func tion of photoe lec tron mome n-tum which are due to a n intra molec ula r scatter-ing mec ha nism: in its way out of the molec ule , the photoe lec tron is diffrac te d by the surround-ing atomic centers, encodsurround-ing the ge ometry of the molecule [1, 2, 3]. Very c lose to the pho-toionization threshold a c omple te tra pping of the photoe lec tron is observe d, ma nifesting itse lf
as an e mission angle de pe nde nt sha pe re sona nce feature [1, 2].
Figure 1. Ca lculated cross section (upper panel) for
diffe rent mo lecular orientations and vibrationally re -solved cross section in the totally symmetric stretch-ing mode (lo wer panel) for the case of randomly o ri-ented molecules.
Re fe re nce s
[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
1
E-mail: david.ayuso@uam.es
XXIX International Conference on Photonic, Electronic, and Atomic Collisions (ICPEAC2015) IOP Publishing Journal of Physics: Conference Series 635 (2015) 112134 doi:10.1088/1742-6596/635/11/112134
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