Department of Chemistry, Durham University, Durham DH1 3LE, UK.
Phys Chem Chem Phys. 2021 Jun 16;23(23):12945-12949. doi: 10.1039/d1cp02185k.
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.
有几种电子结构方法可用于研究有机分子的光化学和光物理。其中，ADC(2) 在计算效率和准确性之间达到了一个很好的平衡。因此，ADC(2) 在最近的应用中得到了迅速的发展，特别是用于揭示有机分子的失活途径和光动力学。尽管取得了这一成功，但我们在这里证明，在研究含羰基分子的非辐射途径时必须要小心，因为 ADC(2) 似乎存在一个系统性的缺陷。
