Revitalizing Spin Natural Orbital Analysis : Electronic Structures of Mixed-Valence Compounds, Singlet Biradicals, and Antiferromagnetically Coupled Systems
© 2019 Wiley Periodicals, Inc.
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 40(2019), 10 vom: 15. Apr., Seite 1172-1184 |
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| Format: | Online-Aufsatz |
| Sprache: | English |
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2019
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| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article electronic structure exchange interaction open-shell calculation spin density spin natural orbital |
| Zusammenfassung: | © 2019 Wiley Periodicals, Inc. Chemical systems with open-shell electronic structure have been gaining attention these days. Their potential applications in first-row transition metal catalysis, molecular wires, photovoltaics and other potential applications have urged the adoption of a simple analysis tool to better understand their open-shell electronic structures, especially the role played by the unpaired electrons. Despite its lack of popularity, spin natural orbital (SNO) analysis is a tool we found to well-suit this purpose. We have therefore re-examined how the SNO could help us analyze some interesting open-shell systems, including mixed-valence compounds, singlet biradicals, and antiferromagnetically coupled systems. We found that some interesting patterns emerge from SNO analysis, especially those associated with exchange interaction. © 2019 Wiley Periodicals, Inc |
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| Beschreibung: | Date Revised 20.11.2019 published: Print-Electronic Citation Status PubMed-not-MEDLINE |
| ISSN: | 1096-987X |
| DOI: | 10.1002/jcc.25762 |