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

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

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 carbonylcontaining molecules, as ADC(2) appears to suffer from a systematic flaw.

Citation

Marsili, E., Prlj, A., & Curchod, B. F. (2021). Caveat when using ADC(2) for studying the photochemistry of carbonyl-containing molecules. Physical Chemistry Chemical Physics, 23(23), 12945-12949. https://doi.org/10.1039/d1cp02185k

• Journal Article Type: Article
• Acceptance Date: May 28, 2021
• Online Publication Date: Jul 4, 2021
• Publication Date: Jun 21, 2021
• Deposit Date: Jun 7, 2021
• Publicly Available Date: Jun 10, 2021
• Journal: Physical Chemistry Chemical Physics
• Print ISSN: 1463-9076
• Electronic ISSN: 1463-9084
• Publisher: Royal Society of Chemistry
• Peer Reviewed: Peer Reviewed
• Volume: 23
• Issue: 23
• Pages: 12945-12949
• DOI: https://doi.org/10.1039/d1cp02185k
• Public URL: https://durham-repository.worktribe.com/output/1274262