Energy localization of approximate molecular orbitals
نویسندگان
چکیده
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...
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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...
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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...
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ژورنال
عنوان ژورنال: Journal of the American Chemical Society
سال: 1969
ISSN: 0002-7863,1520-5126
DOI: 10.1021/ja01052a064