Simultaneous observation of nuclear and electronic dynamics by ultrafast electron diffraction
Jie Yang, Xiaolei Zhu, J. Pedro F. Nunes, Jimmy K. Yu, Robert M. Parrish, Thomas Wolf, Martin Centurion, Markus Gühr, Renkai Li, Yusong Liu, Bryan Moore, Mario Niebuhr, Suji Park, Xiaozhe Shen, Stephen Weathersby, Thomas Weinacht, Todd J. Martı́nez, Xijie Wang
Abstract
Electronic and nuclear dynamics in one Because of the complex, ultrafast interplay between nuclear and electronic degrees of freedom, probing both nuclear and electronic dynamics in excited electronic states within a single time-resolved experiment is a great challenge. Yang et al. used ultrafast electron diffraction in combination with ab initio nonadiabatic molecular dynamics and diffraction simulations to study the relaxation dynamics of isolated pyridine molecules after photoexcitation to the S 1 state (see the Perspective by Domcke and Sobolewski). They showed that electronic state evolution and molecular structural changes can be recorded simultaneously and independently by tracing a transient signal in small-angle inelastic scattering and large-angle elastic diffraction, respectively. Science , this issue p. 885 ; see also p. 820