Isotope effects in dynamics of water isotopologues induced by core ionization at an x-ray free-electron laser.

IF 2.3 2区物理与天体物理 Q3 CHEMISTRY, PHYSICAL Structural Dynamics-Us Pub Date : 2023-10-03 eCollection Date: 2023-09-01 DOI:10.1063/4.0000197

R Guillemin, L Inhester, M Ilchen, T Mazza, R Boll, Th Weber, S Eckart, P Grychtol, N Rennhack, T Marchenko, N Velasquez, O Travnikova, I Ismail, J Niskanen, E Kukk, F Trinter, M Gisselbrecht, R Feifel, G Sansone, D Rolles, M Martins, M Meyer, M Simon, R Santra, T Pfeifer, T Jahnke, M N Piancastelli

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Abstract

Dynamical response of water exposed to x-rays is of utmost importance in a wealth of science areas. We exposed isolated water isotopologues to short x-ray pulses from a free-electron laser and detected momenta of all produced ions in coincidence. By combining experimental results and theoretical modeling, we identify significant structural dynamics with characteristic isotope effects in H₂O²⁺, D₂O²⁺, and HDO²⁺, such as asymmetric bond elongation and bond-angle opening, leading to two-body or three-body fragmentation on a timescale of a few femtoseconds. A method to disentangle the sequences of events taking place upon the consecutive absorption of two x-ray photons is described. The obtained deep look into structural properties and dynamics of dissociating water isotopologues provides essential insights into the underlying mechanisms.

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x射线自由电子激光核心电离引起的水同位素动力学中的同位素效应。

暴露于x射线的水的动力学响应在许多科学领域中至关重要。我们将分离的水同位素暴露于自由电子激光器的短x射线脉冲中，并检测到所有产生的离子的动量。通过结合实验结果和理论建模，我们确定了在H2O2+、D2O2+和HDO2+中具有特征同位素效应的显著结构动力学，如不对称键延伸和键角打开，导致在几个飞秒的时间尺度上发生三体或三体碎裂。描述了一种解开连续吸收两个x射线光子时发生的事件序列的方法。对离解水同位素的结构性质和动力学的深入研究为潜在机制提供了重要的见解。

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来源期刊

Structural Dynamics-Us CHEMISTRY, PHYSICALPHYSICS, ATOMIC, MOLECU-PHYSICS, ATOMIC, MOLECULAR & CHEMICAL

CiteScore

5.50

自引率

3.60%

发文量

审稿时长

16 weeks

期刊介绍： Structural Dynamics focuses on the recent developments in experimental and theoretical methods and techniques that allow a visualization of the electronic and geometric structural changes in real time of chemical, biological, and condensed-matter systems. The community of scientists and engineers working on structural dynamics in such diverse systems often use similar instrumentation and methods. The journal welcomes articles dealing with fundamental problems of electronic and structural dynamics that are tackled by new methods, such as: Time-resolved X-ray and electron diffraction and scattering, Coherent diffractive imaging, Time-resolved X-ray spectroscopies (absorption, emission, resonant inelastic scattering, etc.), Time-resolved electron energy loss spectroscopy (EELS) and electron microscopy, Time-resolved photoelectron spectroscopies (UPS, XPS, ARPES, etc.), Multidimensional spectroscopies in the infrared, the visible and the ultraviolet, Nonlinear spectroscopies in the VUV, the soft and the hard X-ray domains, Theory and computational methods and algorithms for the analysis and description of structuraldynamics and their associated experimental signals. These new methods are enabled by new instrumentation, such as: X-ray free electron lasers, which provide flux, coherence, and time resolution, New sources of ultrashort electron pulses, New sources of ultrashort vacuum ultraviolet (VUV) to hard X-ray pulses, such as high-harmonic generation (HHG) sources or plasma-based sources, New sources of ultrashort infrared and terahertz (THz) radiation, New detectors for X-rays and electrons, New sample handling and delivery schemes, New computational capabilities.