Singlet-Triplet Excited-State Inversion in Heptazine and Related Molecules: Assessment of TD-DFT and ab initio Methods.

Ricci, G; San-Fabián, E; Olivier, Y; Sancho-García, J C.

Afiliação

Ricci G; Unité de Chimie Physique Théorique et Structurale, & Laboratoire de Physique du Solid, Namur Institute of Structured Matter, Université de Namur, B-5000, Namur, Belgium.
San-Fabián E; Department of Physical Chemistry, University of Alicante, E, 03080, Alicante, Spain.
Olivier Y; Unité de Chimie Physique Théorique et Structurale, & Laboratoire de Physique du Solid, Namur Institute of Structured Matter, Université de Namur, B-5000, Namur, Belgium.
Sancho-García JC; Department of Physical Chemistry, University of Alicante, E, 03080, Alicante, Spain.

Chemphyschem ; 22(6): 553-560, 2021 03 17.

Article em En | MEDLINE | ID: mdl-33325598