Correlation <i>vs.</i> exchange competition drives the singlet–triplet excited-state inversion in non-alternant hydrocarbons-Reference-Cited by-同舟云学术

Correlation vs. exchange competition drives the singlet–triplet excited-state inversion in non-alternant hydrocarbons

Published:2023 Issue:39 Volume:25 Page:26417-26428
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Sandoval-Salinas M. E.¹²^ORCID,Ricci G.³^ORCID,Pérez-Jiménez A. J.¹^ORCID,Casanova D.⁴⁵^ORCID,Olivier Y.³^ORCID,Sancho-García J. C.¹^ORCID

Affiliation:

1. Department of Physical Chemistry, University of Alicante, E-03080 Alicante, Spain

2. School of Physical and Chemical Science, Queen Mary University of London, London, UK

3. Unité de Chimie Physique Théorique et Structurale, & Laboratoire de Physique du Solid, Namur Institute of Structured Matter, Université de Namur, B-5000 Namur, Belgium

4. Donostia International Physics Center (DIPC), E-20018 Donostia, Euskadi, Spain

5. IKERBASQUE-Basque Foundation for Science, E-48009 Bilbao, Euskadi, Spain

Abstract

The exchange vs. correlation competition governs the singlet–triplet excitation energy inversion in two non-alternant hydrocarbons.

Funder

Ministerio de Ciencia e Innovación

UK Research and Innovation

Fonds pour la Formation à la Recherche dans l’Industrie et dans l’Agriculture

Fonds De La Recherche Scientifique - FNRS

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2023/CP/D3CP02465B

Reference74 articles.

1. Violation of Hund's multiplicity rule in the lowest excited singlet–triplet pairs of cyclic bicalicene and its higher homologues

2. Violation of Hund's rule in the lowest excited singlet-triplet pairs of dicyclohepta[cd,gh]pentalene and dicyclopenta[ef,kl]heptalene

3. The Singlet–Triplet Exchange Energy in Conjugated Polymers

4. Towards an understanding of the singlet–triplet splittings in conjugated hydrocarbons: azulene investigated by anion photoelectron spectroscopy and theoretical calculations

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