Tracking chirality in photoelectron circular dichroism

TL;DR

This paper uses simulations and chirality measures to quantitatively connect molecular chirality, electronic wave function chirality, and photoelectron distribution anisotropy in PECD, enabling tracking of chiral evolution.

Contribution

It introduces a method to quantify and trace the imprint of molecular chirality onto photoelectron distributions in PECD using chirality measures.

Findings

Chirality measures effectively indicate molecular chirality in PECD.

A quantitative link between potential chirality and photoelectron anisotropy is established.

The approach allows tracking chiral evolution from molecular structure to observable signals.

Abstract

In photoelectron circular dichroism (PECD) it is generally difficult to trace how and when the chirality of the molecule is imprinted onto the photoelectron. We present simulations of PECD in a simple model and employ chirality measures to establish a quantitative connection between the chirality of the potential, the electronic wave function's chirality, and the anisotropy of the photoelectron distribution. We show that these measures are suitable indicators for chirality, paving the way for tracking the chiral evolution from the nuclear scaffold to the final observable.