Details

Autor(en) / Beteiligte

• Marsili, Emanuele
• Prlj, Antonio
• Curchod, Basile F. E

Titel

Caveat when using ADC(2) for studying the photochemistry of carbonyl-containing molecules

Ist Teil von

• Physical chemistry chemical physics : PCCP, 2021-06, Vol.23 (23), p.12945-12949

Ort / Verlag

Cambridge: Royal Society of Chemistry

Erscheinungsjahr

2021

Quelle

Alma/SFX Local Collection

Beschreibungen/Notizen

• 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. We highlight a shortcoming of the (SCS)-ADC(2) method when studying the photophysics and photochemistry of carbonyl-containing molecules.