منابع مشابه
Energy Ordering of Molecular Orbitals
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 real world? To shed light on this intriguing question, we employ a photoemission tomography study on monolayers of 3,4...
متن کاملKinetic and Potential Energy Partitioning for Antibonding Molecular Orbitals
für Naturforschung in cooperation with the Max Planck Society for the Advancement of Science under a Creative Commons Attribution 4.0 International License. Dieses Werk wurde im Jahr 2013 vom Verlag Zeitschrift für Naturforschung in Zusammenarbeit mit der Max-Planck-Gesellschaft zur Förderung der Wissenschaften e.V. digitalisiert und unter folgender Lizenz veröffentlicht: Creative Commons Namen...
متن کاملMolecular Orbitals and Microsymmetry
G R O U P theory tells us the conditions under which an energy level is invariant under changes of the co-ordinate system (rotations, etc.) which do not change the physical properties of the electron system considered. Thus, the (2L + l)-fold degeneracy of multiplet terms and (21 + l)-fold degeneracy of orbitals is closely connected with the assumption of spherical symmetry, surrounding a gaseo...
متن کاملRole of Orbitals in Manganese Oxides - Ordering and Fluctuation
We study the manganese oxides from the viewpoint of the strongly correlated doped Mott insulator. The magnetic ordering and the charge transport are governed by the orbital degrees of freedom, and their dimensionality is controlled by the anisotropic transfer integrals between the eg orbitals. As x increases the magnetic structure is predicted to change as A → F → A → C → G ( F : ferromagnet, A...
متن کاملEstimating local bonding/antibonding character of canonical molecular orbitals from their energy derivatives. The case of coordinating lone pair orbitals
HAL is a multi-disciplinary open access archive for the deposit and dissemination of scientific research documents, whether they are published or not. The documents may come from teaching and research institutions in France or abroad, or from public or private research centers. L’archive ouverte pluridisciplinaire HAL, est destinée au dépôt et à la diffusion de documents scientifiques de niveau...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: The Journal of Physical Chemistry Letters
سال: 2016
ISSN: 1948-7185
DOI: 10.1021/acs.jpclett.6b02517