Attosecond charge migration in organic molecules: Initiating and probing localized electron holes

Document Type

Article

Publication Date

1-1-2025

Abstract

When forced out of equilibrium, electrons in molecules can respond exceedingly fast, on time scales approaching the attosecond (10−18 s). At this time scale, the dynamics are inherently quantum and the response is driven by intricate multi-electron correlations in what is commonly referred to as charge migration (CM). In this chapter, we provide an overview of what we have learned from a decade of investigations in our group on attosecond CM in organic molecules. First, we briefly review the history of CM, from early experiments and theory to current development. Then, we discuss practical aspects of CM simulations, including how to initiate, analyze, and visualize migration dynamics using time-dependent density-functional theory. Finally, we dive into the attochemistry of CM with a special focus on the migration dynamics of localized electron holes, the physical/chemical mechanisms that make them possible, and strategies for probing them. We conclude the chapter with outlooks for measuring CM and the interplay between CM and the molecular environment. This chapter aims to provide a road map for understanding and predicting CM dynamics in organic molecules, together with experimentally relevant avenues for initiating and probing them.

Publication Source (Journal or Book title)

Advances in Atomic Molecular and Optical Physics

First Page

1

Last Page

46

This document is currently not available here.

Share

COinS