Is the S2N2 ring a singlet diradical? Critical analysis of alternative valence bond descriptions

Penotti, Fabio E., Cooper, David L. and Karadakov, Peter B. orcid.org/0000-0002-2673-6804 (2019) Is the S2N2 ring a singlet diradical? Critical analysis of alternative valence bond descriptions. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY. e25845. ISSN 0020-7608

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Item Type: Article
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© 2018 Wiley Periodicals, Inc. This is an author-produced version of the published paper. Uploaded in accordance with the publisher’s self-archiving policy. Further copying may not be permitted; contact the publisher for details.

Keywords: breathing orbital valence bond,generalized multiconfiguration spin-coupled,SN and SN,spin-coupled generalized valence bond (SCGVB),π-electron rings
Dates:
  • Published: 5 April 2019
  • Published (online): 7 December 2018
  • Accepted: 25 October 2018
Institution: The University of York
Academic Units: The University of York > Faculty of Sciences (York) > Chemistry (York)
Depositing User: Pure (York)
Date Deposited: 21 Jan 2019 11:20
Last Modified: 16 Oct 2024 15:21
Published Version: https://doi.org/10.1002/qua.25845
Status: Published
Refereed: Yes
Identification Number: 10.1002/qua.25845
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Description: Spin-Coupled Generalized Valence Bond (SCGVB) Descriptions of π-Electron Systems in S2N2 and S4N42+ Rings

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