The Best Models of Bodipy's Electronic Excited State: Comparing Predictions from Various DFT Functionals with Measurements from Femtosecond Stimulated Raman Spectroscopy.

ABSTRACT: Density functional theory (DFT) and time-dependent DFT (TD-DFT) are pivotal approaches for modeling electronically excited states of molecules. However, choosing a DFT exchange-correlation functional (XCF) among the myriad of alternatives is an overwhelming task that can affect the interpretation of results and lead to erroneous conclusions. The performance of these XCFs to describe the excited-state properties is often addressed by comparing them with high-level wave function methods or experimentally available vertical excitation energies; however, this is a limited analysis that relies on evaluation of a single point in the excited-state potential energy surface (PES). Different strategies have been proposed but are limited by the difficulty of experimentally accessing the electronic ex

SUBMITTER: Sandoval JS 

PROVIDER: S-EPMC10561280 | biostudies-literature | 2023 Oct

REPOSITORIES: biostudies-literature