Caveat when using ADC(2) for studying the photochemistry of carbonyl-containing molecules
Emanuele Marsili, Antonio Prlj, Basile F. E. Curchod
Abstract
Several electronic-structure methods are available to study the photochemistry and photophysics of organic molecules. Among them, ADC(2) stands as a sweet spot between computational efficiency and accuracy. As a result, ADC(2) has recently seen its number of applications booming, in particular to unravel the deactivation pathways and photodynamics of organic molecules. Despite this growing success, we demonstrate here that care has to be taken when studying the nonradiative pathways of carbonyl-containing molecules, as ADC(2) appears to suffer from a systematic flaw.
Topics & Concepts
MoleculeOrganic moleculesChemistryPhotochemistryComputational chemistryOrganic chemistryAdvanced Chemical Physics StudiesSpectroscopy and Quantum Chemical StudiesSpectroscopy and Laser Applications