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Determining the appropriate exchange-correlation functional for time-dependent density functional theory studies of charge-transfer excitations in organic dyes

✍ Scribed by Dev, Pratibha; Agrawal, Saurabh; English, Niall J.


Book ID
121524247
Publisher
American Institute of Physics
Year
2012
Tongue
English
Weight
618 KB
Volume
136
Category
Article
ISSN
0021-9606

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Time-dependent density functional theory
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## Abstract The time‐dependent density functional theory (TDDFT) method was carried out to investigate the hydrogen‐bonded intramolecular charge‐transfer (ICT) excited state of 4‐dimethylaminobenzonitrile (DMABN) in methanol (MeOH) solvent. We demonstrated that the intermolecular hydrogen bond C≡N·