超快电子衍射
内部转换
衍射
激发态
电子衍射
电子结构
原子物理学
电子
非弹性散射
从头算
动力学(音乐)
分子物理学
化学
散射
物理
计算化学
核物理学
光学
量子力学
声学
作者
Jie Yang,Xiaolei Zhu,João Nunes,Jimmy K. Yu,Robert M. Parrish,Thomas J. A. Wolf,Martin Centurion,Markus Gühr,Renkai Li,Yusong Liu,B. Moore,Mario Niebuhr,Suji Park,Xiaozhe Shen,Stephen Weathersby,Thomas Weinacht,Todd J. Martı́nez,Xijie Wang
出处
期刊:Science
[American Association for the Advancement of Science (AAAS)]
日期:2020-05-22
卷期号:368 (6493): 885-889
被引量:100
标识
DOI:10.1126/science.abb2235
摘要
Simultaneous observation of nuclear and electronic motion is crucial for a complete understanding of molecular dynamics in excited electronic states. It is challenging for a single experiment to independently follow both electronic and nuclear dynamics at the same time. Here we show that ultrafast electron diffraction can be used to simultaneously record both electronic and nuclear dynamics in isolated pyridine molecules, naturally disentangling the two components. Electronic state changes (S1→S0 internal conversion) were reflected by a strong transient signal in small-angle inelastic scattering, and nuclear structural changes (ring puckering) were monitored by large-angle elastic diffraction. Supported by ab initio nonadiabatic molecular dynamics and diffraction simulations, our experiment provides a clear view of the interplay between electronic and nuclear dynamics of the photoexcited pyridine molecule.
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