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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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Detalhes bibliográficos
Publicado no:Angew Chem Int Ed Engl
Main Authors: Li, Jilai, Geng, Caiyun, Weiske, Thomas, Zhou, Mingfei, Li, Jun, Schwarz, Helmut
Formato: Artigo
Idioma:Inglês
Publicado em: John Wiley and Sons Inc. 2020
Assuntos:
Acesso em linha: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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