Excited-State Polarizabilities: A Combined Density Functional Theory and Information-Theoretic Approach Study.

ABSTRACT: Accurate and efficient determination of excited-state polarizabilities (α) is an open problem both experimentally and computationally. Following our previous work, (Phys. Chem. Chem. Phys. 2023, 25, 2131-2141), in which we employed simple ground-state (S₀) density-related functions from the information-theoretic approach (ITA) to accurately and efficiently evaluate the macromolecular polarizabilities, in this work we aimed to predict the lowest excited-state (S₁) polarizabilities. The philosophy is to use density-based functions to depict excited-state polarizabilities. As a proof-of-principle application, employing 2-(2'-hydroxyphenyl)benzimidazole (HBI), its substituents, and some other commonly used ESIPT (excited-state intramolecular proton transfer) fluoro

SUBMITTER: Zhao D 

PROVIDER: S-EPMC10058485 | biostudies-literature | 2023 Mar

REPOSITORIES: biostudies-literature