Inner-Shell-Ionization-Induced Femtosecond Structural Dynamics of Water Molecules Imaged at an X-Ray Free-Electron Laser

Jahnke, T.; Guillemin, R.; Inhester, Ludger; Son, Sang−Kil; Kastirke, Gregor; Ilchen, Markus; Rist, J.; Trabert, D.; Anders, Nils; Mazza, Tommaso; Boll, Rebecca; Fanis, A. De; Music, Valerija; Weber, Th.; Weller, M.; Eckart, Sebastian; Fehre, K.; Grundmann, Sven; Hartung, Alexander; Hofmann, M.; Janke, Ch.; Kircher, Max; Nalin, Giammarco; Pier, Andreas; Siebert, Juliane; Strenger, N.; Vela-Peréz, Isabel; Baumann, Th.; Grychtol, Patrik; Montaño, J.; Ovcharenko, Yevheniy; Rennhack, Nils; Rivas, Daniel E.; Wagner, R.; Ziółkowski, Pawel; Schmidt, Ph.; Marchenko, T.; Travnikova, Oksana; Journel, L.; Ismail, Iyas; Kukk, E.; Niskanen, Johannes; Trinter, Florian; Vozzi, C.; Devetta, M.; Stagira, S.; Gisselbrecht, Mathieu; Jager, Axel; X., Li,; Malakar, Y.; Martins, M.; Feifel, Raimund; Schmidt, Lothar; Czasch, A.; Sansone, G.; Rolles, Daniel; Rudenko, Artem; Moshammer, R.; Dørner, R.; Meyer, Michael; Pfeifer, Thomas; Schöffler, M. S.; Santra, Robin; Simon, M.; Piancastelli, M. N.

doi:10.1103/physrevx.11.041044

Cited by 25 publications

(25 citation statements)

References 51 publications

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“…The source code is provided on Wood's personal web page. 1 This requires a re-write of the above as, The full matrix for this problem that then looks like…”

Section: Discussionmentioning

confidence: 99%

“…The study of molecules in external fields, and particularly with lasers and X rays, but also in collisions with charged particles has received considerable attention in recent years. The investigation of water molecules is motivated by its relevance for radiation medicine, e.g., inner-shell electron removal by hard radiation has been reported [1]. Collisions of electrons (and positrons) with water molecules are also an active area of current research [2].…”

Section: Introductionmentioning

confidence: 99%

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Partial-wave approach to the Stark resonance problem of the water molecule

Pirkola,

Horbatsch

2021

Preprint

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A partial-wave method is developed to deal with small molecules dominated by a central atom as an extension of earlier single-center methods. In particular, a model potential for the water molecule is expanded over a basis of spherical harmonics. A finite element method is employed to generate local polynomial functions in subintervals over a finite range for the radial variable.The angular parts of the system are represented by spherical harmonics. The problem of Stark resonances is treated with the exterior complex scaling method which incorporates a wavefunction discontinuity at the scaling radius. The resultant non-hermitian matrix eigenvalue problem yields resonance positions and widths (decay rates). We present these DC Stark shifts and exponential decay rates for the valence orbitals 1b 1 , 3a 1 , and the bonding orbital 1b 2 . Furthermore, comparison is made with total molecular decay rates and DC shifts obtained recently within the Hartree-Fock and coupled-cluster approaches.

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“…The source code is provided on Wood's personal web page. 1 This requires a re-write of the above as, The full matrix for this problem that then looks like…”

Section: Discussionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Partial-wave approach to the Stark resonance problem of the water molecule

Pirkola,

Horbatsch

2021

Preprint

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show abstract

“…The experiment was carried out at the Small Quantum Systems (SQS) instrument at the European X-ray Free-Electron Laser facility [30]. X-ray pulses with a nominal duration of 25 fs were focused to a ∼1.5 μm spot size at the center of a COLTRIMS (Cold Target Recoil Ion Momentum Spectroscopy) reaction microscope [31][32][33][34][35][36][37], where they interacted with CH 3 I molecules delivered by a supersonic gas jet assembly. A 30-μm-diameter nozzle is followed by three skimmers and an adjustable collimator; the distance from the nozzle to the interaction region is ∼54 cm.…”

Section: Methodsmentioning

confidence: 99%

Resonance-enhanced x-ray multiple ionization of a polyatomic molecule

Li¹,

Rudenko²,

Mazza³

et al. 2022

Phys. Rev. A

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“…Already when examining small molecules as H 2 O, support from sophisticated theory is required for the interpretation of Coulomb explosion data, which in turn provides valuable details on the fragmentation dynamics and processes. 41 In this article, we demonstrate in a proof-of-principle study how to overcome these obstacles. With a combination of the concepts of Coulomb explosion imaging, photoelectron diffraction imaging and support from ab initio modelling, we developed a method for addressing isolated molecules in the gas phase to determine their structure and their handedness.…”

Section: Introductionmentioning

confidence: 99%