A Visual Understanding of Circular Dichroism Spectroscopy

Mapping chemical and structural properties to electronic responses is at the forefront of quantum information science, where the efficient storage and transmission of unique information is paramount. Specifically, constructing molecules and materials which provide strong polarized responses at tunable frequencies and with large anisotropies is key to optical processing of quantum information. Chiral molecules provide chiroptical response to circularly polarized light making them attractive for quantum information science applications. Predicting a molecular design, \textit{a priori}, with large anisotropies to circularly polarized light is challenging due to the complex interplay between electric and magnetic components of the optical response. In this work, we explore a visual representation of electronic chiroptical response by decomposing the rotary strength into its constituent components, which can be represented as spatial orbitals or as atom-centered vector fields. We explore three model chemical systems which exhibit local and global chirality. We show that local chirality necessarily exhibits competition between the local chirality and chirality induced in other fragments of the molecule, resulting in both unexpected non-monotonic trends and sign flips in chemically adjacent geometries. Furthermore, we are able to visually distinguish between local and global chirality via examination of the transition chiral tensor.