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

文献情報

出版日 2021-06-04

DOI 10.1039/D1CP02185K

インパクトファクター 3.676

著者

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

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要旨

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.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

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