Preprint Article Version 1 This version is not peer-reviewed

The Low Lying Double-Exciton State of Conjugated Diradicals: Assessment of TDUDFT and Spin-Flip TDDFT Predictions

Version 1 : Received: 30 October 2019 / Approved: 31 October 2019 / Online: 31 October 2019 (15:29:31 CET)

How to cite: Canola, S.; Dai, Y.; Negri, F. The Low Lying Double-Exciton State of Conjugated Diradicals: Assessment of TDUDFT and Spin-Flip TDDFT Predictions. Preprints 2019, 2019100374 (doi: 10.20944/preprints201910.0374.v1). Canola, S.; Dai, Y.; Negri, F. The Low Lying Double-Exciton State of Conjugated Diradicals: Assessment of TDUDFT and Spin-Flip TDDFT Predictions. Preprints 2019, 2019100374 (doi: 10.20944/preprints201910.0374.v1).

Abstract

Conjugated singlet ground state diradicals have received remarkable attention owing to their potential applications in optoelectronic devices. A distinctive character of these systems is the location of the double exciton state, a low lying excited state dominated by the doubly excited H,HL,L configuration, which may influence optical and other photophysical properties. In this contribution we investigate this specific excited state, for a series of recently synthesized conjugated diradicals, employing time dependent density functional theory based on the unrestricted parallel spin reference configuration in the spin-flip formulation (SF-TDDFT) and standard TD calculations based on the unrestricted antiparallel spin reference configuration (TDUDFT). The quality of the computed results is assessed considering diradical and multiradical descriptors and the excited state wavefunction composition.

Subject Areas

conjugated diradicals; DFT; broken symmetry; double exciton state; TDDFT; spin-flip TDDFT; diradical character; NFOD descriptor

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