Show simple item record Johnson, ER Yang, W Davidson, ER
dc.coverage.spatial United States 2011-04-15T16:46:14Z 2010-10-28
dc.identifier.citation J Chem Phys, 2010, 133 (16), pp. 164107 - ?
dc.description.abstract It is known that the exact density functional must give ground-state energies that are piecewise linear as a function of electron number. In this work we prove that this is also true for the lowest-energy excited states of different spin or spatial symmetry. This has three important consequences for chemical applications: the ground state of a molecule must correspond to the state with the maximum highest-occupied-molecular-orbital energy, minimum lowest-unoccupied-molecular-orbital energy, and maximum chemical hardness. The beryllium, carbon, and vanadium atoms, as well as the CH(2) and C(3)H(3) molecules are considered as illustrative examples. Our result also directly and rigorously connects the ionization potential and electron affinity to the stability of spin states.
dc.format.extent 164107 - ?
dc.language eng
dc.language.iso en_US en_US
dc.relation.ispartof J Chem Phys
dc.relation.isversionof 10.1063/1.3497190
dc.title Spin-state splittings, highest-occupied-molecular-orbital and lowest-unoccupied-molecular-orbital energies, and chemical hardness.
dc.type Journal Article
dc.description.version Version of Record en_US 2010-10-28 en_US
duke.description.endpage 164107 en_US
duke.description.issue 16 en_US
duke.description.startpage 164107 en_US
duke.description.volume 133 en_US
dc.relation.journal Journal of Chemical Physics en_US
pubs.issue 16
pubs.organisational-group /Duke
pubs.organisational-group /Duke/Trinity College of Arts & Sciences
pubs.organisational-group /Duke/Trinity College of Arts & Sciences/Chemistry
pubs.organisational-group /Duke/Trinity College of Arts & Sciences/Physics
pubs.publication-status Published
pubs.volume 133
dc.identifier.eissn 1089-7690

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