Visual Analysis of Electronic Densities and Transitions in Molecules

TL;DR

This paper introduces a novel method for analyzing electronic transitions in molecules by visualizing and quantifying electron density changes, aiding the design of new materials.

Contribution

It presents a geometric and graph-theoretic approach to analyze electron density and charge transfer, offering a generic and objective analysis tool.

Findings

Effective visualization of electron localization and transfer.

Application to diverse molecular systems demonstrating versatility.

Provides insights into electronic transition mechanisms.

Abstract

The study of electronic transitions within a molecule connected to the absorption or emission of light is a common task in the process of the design of new materials. The transitions are complex quantum mechanical processes and a detailed analysis requires a breakdown of these processes into components that can be interpreted via characteristic chemical properties. We approach these tasks by providing a detailed analysis of the electron density field. This entails methods to quantify and visualize electron localization and transfer from molecular subgroups combining spatial and abstract representations. The core of our method uses geometric segmentation of the electronic density field coupled with a graph-theoretic formulation of charge transfer between molecular subgroups. The design of the methods has been guided by the goal of providing a generic and objective analysis following fundamental concepts. We illustrate the proposed approach using several case studies involving the study of electronic transitions in different molecular systems.