Potential Energy Surface Reconstruction and Lifetime Determination of Molecular Double-Core-Hole States in the Hard X-Ray Regime

T. Marchenko, G. Goldsztejn, K. Jänkälä, O. Travnikova, L. Journel, R. Guillemin, N. Sisourat, D. Céolin, M. Žitnik, M. Kavčič, K. Bučar, A. Mihelič, B. Cunha de Miranda, I. Ismail, A. F. Lago, F. Gel’mukhanov, R. Püttner, M. N. Piancastelli, and M. Simon
Phys. Rev. Lett. 119, 133001 – Published 27 September 2017
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Abstract

A combination of resonant inelastic x-ray scattering and resonant Auger spectroscopy provides complementary information on the dynamic response of resonantly excited molecules. This is exemplified for CH3I, for which we reconstruct the potential energy surface of the dissociative I 3d2 double-core-hole state and determine its lifetime. The proposed method holds a strong potential for monitoring the hard x-ray induced electron and nuclear dynamic response of core-excited molecules containing heavy elements, where ab initio calculations of potential energy surfaces and lifetimes remain challenging.

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  • Received 19 June 2017

DOI:https://doi.org/10.1103/PhysRevLett.119.133001

© 2017 American Physical Society

Physics Subject Headings (PhySH)

Atomic, Molecular & Optical

Authors & Affiliations

T. Marchenko1,2,*, G. Goldsztejn1,3, K. Jänkälä4, O. Travnikova1,2, L. Journel1,2, R. Guillemin1,2, N. Sisourat1, D. Céolin2, M. Žitnik5, M. Kavčič5, K. Bučar5, A. Mihelič5, B. Cunha de Miranda1, I. Ismail1, A. F. Lago6, F. Gel’mukhanov7,8, R. Püttner9, M. N. Piancastelli1,10, and M. Simon1,2

  • 1Sorbonne Universités, UPMC Univ Paris 06, CNRS, UMR 7614, Laboratoire de Chimie Physique-Matière et Rayonnement, F-75005 Paris, France
  • 2Synchrotron SOLEIL, l’Orme des Merisiers, Saint-Aubin, BP 48, F-91192 Gif-sur-Yvette Cedex, France
  • 3Max-Born-Institut, Max-Born-Straße 2A, 12489 Berlin, Germany
  • 4Nano and Molecular Systems Research Unit, University of Oulu, P.O. Box 3000, 90014 Oulu, Finland
  • 5Jožef Stefan Institute, SI-1001 Ljubljana, Slovenia
  • 6Centro de Ciências Naturais e Humanas, Universidade Federal do ABC (UFABC), 09210-580 Santo André, SP, Brazil
  • 7Theoretical Chemistry & Biology, School of Biotechnology, Royal Institute of Technology, SE-106 91 Stockholm, Sweden
  • 8Institute of Nanotechnology, Spectroscopy and Quantum Chemistry, Siberian Federal University, 660041 Krasnoyarsk, Russia
  • 9Fachbereich Physik, Freie Universität Berlin, D-14195 Berlin, Germany
  • 10Department of Physics and Astronomy, Uppsala University, PO Box 516, SE-751 20 Uppsala, Sweden

  • *tatiana.marchenko@upmc.fr

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Issue

Vol. 119, Iss. 13 — 29 September 2017

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