The Intersection of Experiment and Theory in Predicting Excited-State Molecular Structures

Abstract

A central goal of science is to make accurate predictions. While computational theory has advanced to make accurate predictions of ground-state, organic molecules, excited-state predictions of many systems still pose a significant challenge. The overall goal of our experimental research is to determine the structural properties, such as vibrational frequencies, for small molecules after they absorb light and enter their first excited state. Such data may be used by computational chemists to verify their theoretical predictions for small molecules. This process can lead to the refinement of computational techniques for treating larger molecules. In this study, we focused on comparing the predictions of computational time-dependent density functional theory (TDDFT) to experimental results.