Cyclo[18]carbon including zero-point motion: ground state, first singlet and triplet excitations, and hole transfer-Reference-Cited by-同舟云学术

Cyclo[18]carbon including zero-point motion: ground state, first singlet and triplet excitations, and hole transfer

Published:2022 Issue:13 Volume:24 Page:7779-7787
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Lambropoulos Konstantinos¹^ORCID,Alvertis Antonios M.²³⁴^ORCID,Morphis Andreas¹^ORCID,Simserides Constantinos¹^ORCID

Affiliation:

1. Department of Physics, National and Kapodistrian University of Athens, Panepistimiopolis, Zografos GR-15784, Athens, Greece

2. Cavendish Laboratory, University of Cambridge, J. J. Thomson Avenue, Cambridge CB3 0HE, UK

3. Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA

4. Department of Physics, University of California Berkeley, Berkeley, California 94720, USA

Abstract

We study the effect of zero-point vibrations on the HOMO–LUMO gap, first singlet and triplet excitation energies, and hole transfer properties of cumulenic and polyynic cyclo[18]carbon.

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2022/CP/D2CP00343K

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5. An sp-hybridized all-carboatomic ring, cyclo[18]carbon: Electronic structure, electronic spectrum, and optical nonlinearity

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