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.

中文翻译：

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分子中电子密度和跃迁的可视化分析

研究分子内与光的吸收或发射有关的电子跃迁是新材料设计过程中的一项常见任务。转变是复杂的量子力学过程，详细分析需要将这些过程分解为可以通过特征化学性质解释的组件。我们通过提供对电子密度场的详细分析来处理这些任务。这需要量化和可视化电子定位和从结合空间和抽象表示的分子亚群转移的方法。我们方法的核心使用电子密度场的几何分割以及分子亚群之间电荷转移的图论公式。这些方法的设计以提供遵循基本概念的通用和客观分析为目标。我们使用几个案例研究来说明所提出的方法，这些案例研究涉及研究不同分子系统中的电子跃迁。