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

Bhattacharyya, Kalishankar

doi:10.1016/j.cplett.2021.138827

Local TagsRelease HistoryDetailsSummary

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.

Item is Released

show all hide all

Basic

show hide

Item Permalink: https://hdl.handle.net/21.11116/0000-0009-16A7-2 Version Permalink: https://hdl.handle.net/21.11116/0000-0009-16A8-1

Genre: Journal Article

Files

show Files

Locators

show

Creators

show

hide

Creators:
Bhattacharyya, Kalishankar¹, Author

Affiliations:
1Research Group Auer, Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_2541705

Content

show

hide

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 (ΔE_ST) 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.

Details

show

hide

Language(s): eng - English

Dates: Submitted: 2021-02-26Published Online: 2021-06-13Date issued: 2021-09-16

Publication Status: Issued

Pages: -

Publishing info: -

Table of Contents: -

Rev. Type: Peer

Identifiers: DOI: 10.1016/j.cplett.2021.138827

Degree: -

Event

show

Legal Case

show

Project information

show

Source 1

show

hide

Title: Chemical Physics Letters

Abbreviation : Chem. Phys. Lett.

Source Genre: Journal

Creator(s):

Affiliations:

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