A new route for enantio-sensitive structure determination by photoelectron scattering on molecules in the gas phase

TL;DR

This paper introduces a novel method combining Coulomb explosion imaging, photoelectron diffraction, and ab initio calculations to determine detailed molecular structures and chirality in the gas phase, surpassing traditional partial information methods.

Contribution

It presents a new approach that enables detailed, enantio-sensitive structural determination of gas-phase molecules, including handedness and atomic positions, using a combination of experimental and computational techniques.

Findings

Able to determine molecular handedness.

Can locate individual atoms such as protons.

Provides detailed geometrical features of molecules.

Abstract

X-ray as well as electron diffraction are powerful tools for structure determination of molecules. Studies on randomly oriented molecules in the gas-phase address cases in which molecular crystals cannot be generated or the interaction-free molecular structure is to be addressed. Such studies usually yield partial geometrical information, such as interatomic distances. Here, we present a complementary approach, which allows obtaining insight to the structure, handedness and even detailed geometrical features of molecules in the gas phase. Our approach combines Coulomb explosion imaging, the information that is encoded in the molecular frame diffraction pattern of core-shell photoelectrons and ab initio computations. Using a loop-like analysis scheme we are able to deduce specific molecular coordinates with sensitivity even to the handedness of chiral molecules and the positions of individual atoms, as, e.g., protons.