Evidence of Core Hole localization in Molecular Frame Photoelectron Distributions in Dichloroethylene

ORAL

Abstract

For the past few years, we have conducted theoretical and experimental searches for evidence of core hole localization in X-ray photoionization of molecules by determining molecular frame photoelectron angular dependences (MFPADs) and recoil frame photoelectron angular dependences (RFPADs). Results have ranged from unambiguous, in the case of CF4 F(1s), to less evident, as in the case of Cl(2p) ionization in CCl4, where calculations suggest that the observed RFPADs mostly match theory with the electron hole delocalized among the four equivalent Cl atoms. Recent experiments on 1,1 dichloroethylene (H2C2Cl2) show a contrasting result that suggests a second case of the visibility of strong core hole localization on one of a set of equivalent atoms in the MFPAD. Upon Auger decay following Cl(2p) ionization, one dissociation channel produces H+ + H+ + Cl+. Comparisons of the resulting MFPAD for unequal energy sharing between the protons with theoretical calculations suggest that in this case the electron hole is strongly localized on one Cl atom. We will present the results of this investigation that combines ab initio calculations using the Complex Kohn method and COLTRIMS experiments at the Advanced Light Source (ALS) at the Lawrence Berkeley National Laboratory.

*This work was supported in part by the U.S. Department of Energy, Office of Science, Office of Workforce Development for Teachers and Scientists under the BLUFF program. US Department of Energy, Office of Basic Energy Sciences, Contract No. DE-AC02- 05CH11231.

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Presenters

  • Cynthia S Trevisan

    • California State University Maritime Academy

Authors

  • Cynthia S Trevisan

    • California State University Maritime Academy

  • Demitri Call

    • University of Nevada, Reno

  • Joshua B Williams

    • University of Nevada, Reno
    • Department of Physics, University of Nevada, Reno, NV 89557 USA

  • Thorsten Weber

    • Lawrence Berkeley National Laboratory

  • Vern Davis

    • University of Nevada, Reno

  • Reinhard Doerner

    • Goethe University Frankfurt

  • Allen L Landers

    • Auburn University

  • Itzik Ben-Itzhak

    • Kansas State University
    • J.R. Macdonald Laboratory, Physics, Kansas State University
    • J.R. Macdonald Laboratory, Department of Physics, Kansas State University, Manhattan, KS 66506 USA

  • Oleg Kostko

    • Lawrence Berkeley National Laboratory

  • Daniel S Slaughter

    • Lawrence Berkeley National Laboratory
    • Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720 USA

  • William McCurdy

    • University of California, Davis
    • U. C. Davis and Lawrence Berkeley National Laboratory

  • Robert R Lucchese

    • Lawrence Berkeley National Laboratory
    • LBL
    • Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720 USA

  • Thomas N Rescigno

    • Lawrence Berkeley National Laboratory
    • Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720 USA