Abstract
The combination of computer simulations and two powerful experimental methods for following molecular change on femtosecond timescales offers an unprecedented view of how a photoexcited molecule breaks apart.
Highlights
Following the electronic and structural dynamics of molecules on femtosecond timescales is key to understanding many fundamental processes in physics, chemistry, and biology, such as the photoprotection of DNA [1], the basic steps involved in vision [2,3], and how energy and charge transfer facilitates light harvesting [4,5] and energy conversion in photoabsorption [6]
Motivated by the analysis of the time-resolved photoelectron spectroscopy (TRPES) measurements, we compared the ultrafast electron diffraction (UED) measurements with calculations for the two different groups of trajectories, as well as trajectories for dynamics in high-lying Rydberg states in order to account for molecular dynamics driven by two-photon absorption from the pump pulse
We have presented UED and TRPES measurements of the dynamics of CH2I2 following photoexcitation in the deep UV
Summary
Following the electronic and structural dynamics of molecules on femtosecond timescales is key to understanding many fundamental processes in physics, chemistry, and biology, such as the photoprotection of DNA [1], the basic steps involved in vision [2,3], and how energy and charge transfer facilitates light harvesting [4,5] and energy conversion in photoabsorption [6]. It is important that these simulations can be directly compared (without adjustable parameters) to time-resolved experimental data, as has been done, e.g., with quantum dynamics simulations [8,9,10,11,12], trajectory surface hopping calculations [13,14,15], ab initio multiple spawning (AIMS) [16,17,18,19,20,21], and many more approaches. We compare two complementary measurements, ultrafast electron diffraction (UED) [22] and time-resolved photoelectron spectroscopy (TRPES) [23], with trajectory surface hopping calculations of UV excited dynamics in CH2I2
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