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Revisiting the Intriguing Electronic Features of the BeOBeC Carbyne and Some Isomers: A Quantum‐Chemical Assessment

Extensive high‐level quantum‐chemical calculations reveal that the rod‐shaped molecule BeOBeC, which was recently generated in matrix experiments, exists in two nearly isoenergetic states, the (5)Σ quintet ((5) 6) and the (3)Σ triplet ((3) 6). Their IR features are hardly distinguishable at finite t...

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Dades bibliogràfiques
Publicat a:Angew Chem Int Ed Engl
Autors principals: Li, Jilai, Geng, Caiyun, Weiske, Thomas, Zhou, Mingfei, Li, Jun, Schwarz, Helmut
Format: Artigo
Idioma:Inglês
Publicat: John Wiley and Sons Inc. 2020
Matèries:
Accés en línia:https://ncbi.nlm.nih.gov/pmc/articles/PMC7540417/
https://ncbi.nlm.nih.gov/pubmed/32568419
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/anie.202007990
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