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

被引：18

作者：

Marsili, Emanuele ^{[1
]}

Prlj, Antonio ^{[1
]}

Curchod, Basile F. E. ^{[1
]}

机构：

[1] Univ Durham, Dept Chem, Durham DH1 3LE, England

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2021年 / 23卷 / 23期

基金：

欧洲研究理事会;

关键词：

SENSITIZED SOLAR-CELLS; EXCITED-STATE DYNAMICS; COUPLED-CLUSTER; NONADIABATIC DYNAMICS; RETINAL-CHROMOPHORE; TD-DFT; WATER; SIMULATION; CC2; DEACTIVATION;

D O I：

10.1039/d1cp02185k

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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.

引用

页码：12945 / 12949

页数：5

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