Inaugural Article: Monitoring molecular nonadiabatic dynamics with femtosecond X-ray diffraction

机译：开篇文章：用飞秒X射线衍射监测分子非绝热动力学

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摘要

Ultrafast time-resolved X-ray scattering, made possible by free-electron laser sources, provides a wealth of information about electronic and nuclear dynamical processes in molecules. The technique provides stroboscopic snapshots of the time-dependent electronic charge density traditionally used in structure determination and reflects the interplay of elastic and inelastic processes, nonadiabatic dynamics, and electronic populations and coherences. The various contributions to ultrafast off-resonant diffraction from populations and coherences of molecules in crystals, in the gas phase, or from single molecules are surveyed for core-resonant and off-resonant diffraction. Single-molecule

\propto N

scaling and two-molecule

\propto N^{2}

scaling contributions, where

N

is the number of active molecules, are compared. Simulations are presented for the excited-state nonadiabatic dynamics of the electron harpooning at the avoided crossing in NaF. We show how a class of multiple diffraction signals from a single molecule can reveal charge-density fluctuations through multidimensional correlation functions of the charge density.

机译：自由电子激光源使得超快的时间分辨X射线散射成为可能，它提供了大量有关分子中电子和核动力学过程的信息。该技术提供了传统上用于结构确定的时变电子电荷密度的频闪观测，并反映了弹性和非弹性过程，非绝热动力学以及电子种群和相干性之间的相互作用。考察了晶体，气相或单分子中分子的总数和相干性对超快非共振衍射的各种贡献，以研究核共振和非共振衍射。单分子

\proptoN < / mi>缩放和两分子式\proptoN2比例贡献，其中< math xmlns：mml =“ http://www.w3.org/1998/Math/MathML” id =“ i3” overflow =“ scroll”>N是活动的数量分子，进行比较。给出了在NaF中避免的交叉处电子鱼叉激发态非绝热动力学的仿真。我们展示了来自单个分子的一类多重衍射信号如何通过电荷密度的多维相关函数揭示电荷密度的波动。

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期刊名称 Proceedings of the National Academy of Sciences of the United States of America
作者
Kochise Bennett; Markus Kowalewski; Jérémy R. Rouxel; Shaul Mukamel;
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作者单位

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年(卷),期 2018(115),26
年度 2018
页码 6538–6547
总页数 10
原文格式 PDF
正文语种
中图分类
关键词
x-ray diffraction nonadiabatic dynamics ultrafast dynamics photochemistry;

机译：X射线衍射;非绝热动力学;超快动力学;光化学;

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专利

1. Monitoring nonadiabatic dynamics in molecules by ultrafast X-Ray diffraction [J] . Markus Kowalewski, Kochise Bennett, Shaul Mukamel EPJ Web of Conferences . 2019,第1期

机译：通过超快X射线衍射监测分子中的非绝热动力学
2. Monitoring nonadiabatic avoided crossing dynamics in molecules by ultrafast X-ray diffraction [J] . Markus Kowalewski, Kochise Bennett, Shaul Mukamel Structural Dynamics . 2017,第5期

机译：通过超快X射线衍射监测非绝热避免分子中的交叉动力学
3. An atomistic study of the structural changes in a Zr-Cu-Ni-Al glass-forming liquid on vitrification monitored in-situ by X-ray diffraction and molecular dynamics simulation [J] . Intermetallics . 2020,第期

机译：X射线衍射和分子动力学模拟Zr-Cu-Ni-Al玻璃形成液对原位监测的结构变化的原子研究
4. Dynamical diffraction of x-rays under conditions of a rapidly changing structure factor: theory and possible applications for femtosecond x-rays [C] . Bernhard W. Adams Society of Photo-optical Instrumentation Engineers Europe Conference on Optics for Fourth-Generation X-Ray Sources . 2001

机译：在快速变化的结构因子的条件下X射线的动态衍射：虚拟X射线的理论和可能的应用
5. Ultrafast Soft Mode Dynamics in Ferroelectrics Studied with Femtosecond X-ray Diffraction [D] . Hernandez, Antonio. 2019

机译：使用飞秒X射线衍射研究的超超速软模式动态
6. Monitoring nonadiabatic avoided crossing dynamics in molecules by ultrafast X-ray diffraction [O] . Markus Kowalewski, Kochise Bennett, Shaul Mukamel 2017

机译：通过超快X射线衍射监测非绝热避免分子中的交叉动力学
7. Monitoring molecular nonadiabatic dynamics with femtosecond X-ray diffraction [O] . Kochise Bennett, Markus Kowalewski, Jérémy R. Rouxel, 2018

机译：用飞秒X射线衍射监测分子非等压动力学

Inaugural Article: Monitoring molecular nonadiabatic dynamics with femtosecond X-ray diffraction

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