Energy Ordering of Molecular Orbitals

[Image: see text] Orbitals are invaluable in providing a model of bonding in molecules or between molecules and surfaces. Most present-day methods in computational chemistry begin by calculating the molecular orbitals of the system. To what extent have these mathematical objects analogues in the rea...

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Detalles Bibliográficos
Autores principales: Puschnig, P., Boese, A. D., Willenbockel, M., Meyer, M., Lüftner, D., Reinisch, E. M., Ules, T., Koller, G., Soubatch, S., Ramsey, M. G., Tautz, F. S.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2016
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5220489/
https://www.ncbi.nlm.nih.gov/pubmed/27935313
http://dx.doi.org/10.1021/acs.jpclett.6b02517

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