Journal article

Modeling radiative and non-radiative pathways at both the Franck-Condon and Herzberg-Teller approximation level.

A Manian, RA Shaw, I Lyskov, W Wong, SP Russo

J Chem Phys | Published : 2021

Abstract

Here, we present a concise model that can predict the photoluminescent properties of a given compound from first principles, both within and beyond the Franck-Condon approximation. The formalism required to compute fluorescence, Internal Conversion (IC), and Inter-System Crossing (ISC) is discussed. The IC mechanism, in particular, is a difficult pathway to compute due to difficulties associated with the computation of required bosonic configurations and non-adiabatic coupling elements. Here, we offer a discussion and breakdown on how to model these pathways at the Density Functional Theory (DFT) level with respect to its computational implementation, strengths, and current limitations. The ..

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University of Melbourne Researchers