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  Can TDDFT render the electronic excited states ordering of Azine derivative? A closer investigation with DLPNO-STEOM-CCSD

Bhattacharyya, K. (2021). Can TDDFT render the electronic excited states ordering of Azine derivative? A closer investigation with DLPNO-STEOM-CCSD. Chemical Physics Letters, 779(9): 138827. doi:10.1016/j.cplett.2021.138827.

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 Creators:
Bhattacharyya, Kalishankar1, Author              
Affiliations:
1Research Group Auer, Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_2541705              

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Free keywords: Organic electronics; TADF; Excited state; TDDFT; DLPNO-STEOM-CCSD
 Abstract: TADF materials depend on the small energy gap between the lowest excited singlet and triplet state for an efficient reverse intersystem crossing process. Herein, the first excited singlet (S1) and triplet (T1) state and their gap (ΔEST) are computed based on TDDFT and recently developed coupled-cluster DLPNO-STEOM-CCSD method for Azine derivative. Considerations of higher-order excitations in DLPNO-STEOM-CCSD assign the correct excited state energy level ordering of Azine derivative while DFT functionals fall short in this context.

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Language(s): eng - English
 Dates: 2021-02-262021-06-132021-09-16
 Publication Status: Published in print
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1016/j.cplett.2021.138827
 Degree: -

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Title: Chemical Physics Letters
  Abbreviation : Chem. Phys. Lett.
Source Genre: Journal
 Creator(s):
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Publ. Info: Amsterdam : North-Holland
Pages: - Volume / Issue: 779 (9) Sequence Number: 138827 Start / End Page: - Identifier: ISSN: 0009-2614
CoNE: https://pure.mpg.de/cone/journals/resource/954925389241