Bayesian inferencing and deterministic anisotropy for molecular geometry retrieval in gas phase diffraction experiments

ORAL

Abstract

Ultrafast molecular gas phase diffraction is a vital tool for retrieving time dependent molecular structures. We are often limited in the systems we can study since we generally require complex molecular dynamics simulations to interpret the results. We develop an alternative analysis to approximate the molecular geometry distribution |Ψ(r, t)|2 that does not require such complex simulations. We achieve coordinate-space resolution of 1 pm to 10 fm while uniquely defining the molecular structure. We demonstrate our method’s viability by retrieving the ground state geometry distribution |Ψ(r)|2 for simulated stretched NO2 and measured N2O. Our method expands the capabilities of ultrafast molecular gas phase diffraction to measure other variables, like the width of |Ψ(r, t)|2. By not relying on complex simulations and with ~100 fm resolution, our method has the potential to effectively turn ultrafast molecular gas phase diffraction into a discovery oriented technique, exploring systems that are prohibitively difficult to simulate

*UED is supported in part by DOE BES Scientific User Facilities Division and SLAC UED/UEM program development: DE-AC02-05CH11231. This work was supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Chemical Sciences, Geosciences, and Biosciences Division.

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Presenters

  • Kareem Hegazy

    • Stanford Univ
    • Stanford Univ; Stanford PULSE Institute, SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park, California 94025, USA

Authors

  • Kareem Hegazy

    • Stanford Univ
    • Stanford Univ; Stanford PULSE Institute, SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park, California 94025, USA

  • Varun S Makhija

    • Univ of Mary Washington

  • Philip H Bucksbaum

    • Stanford Univ
    • Department of Applied Physics, Stanford University
    • Department of Physics, Stanford University; Department of Applied Physics, Stanford University; Stanford PULSE Institute, SLAC National Lab
    • Stanford University

  • Jeff Corbett

    • SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park, California 94025, USA

  • James P Cryan

    • SLAC National Lab
    • LCLS, SLAC National Accelerator Laboratory, Menlo Park, CA, USA
    • Stanford PULSE Institute, SLAC National Lab; LCLS, SLAC National Lab
    • SLAC National Accelerator Laboratory

  • Markus Guehr

    • Universität Potsdam
    • Institut fur Physik and Astronomie, Universitat Potsdam, Potsdam, 14476 Germany

  • Nick Hartmann

    • Linac Coherent Light Source, SLAC National Accelerator Laboratory, Menlo Park, California 94025, USA

  • Markus Ilchen

    • Deutsches Elektronen-Synchrotron DESY
    • European XFEL, Holzkoppel 4, 22869 Schenefeld, Germany
    • DESY
    • Eu XFEL

  • Keith Jobe

    • SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park, California 94025, USA

  • Renkai Li

    • Department of Engineering Physics, Tsinghua University, Beijing 100084, China

  • Igor Makasyuk

    • SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park, California 94025, USA

  • Xiaozhe Shen

    • SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park, California 94025, USA

  • Theodore Vecchione

    • SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park, California 94025, USA

  • Xijie Wang

    • SLAC National Lab
    • SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park, California 94025, USA

  • Stephen Weathersby

    • SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park, California 94025, USA

  • Jie Yang

    • Tsinghua University
    • Department of Engineering Physics, Tsinghua University, Beijing 100084, China

  • Ryan Coffee

    • SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park, California 94025, USA