Show simple item record

dc.contributor.author Johnson, ER
dc.contributor.author Yang, W
dc.contributor.author Davidson, ER
dc.coverage.spatial United States
dc.date.accessioned 2011-04-15T16:46:14Z
dc.date.issued 2010-10-28
dc.identifier http://www.ncbi.nlm.nih.gov/pubmed/21033775
dc.identifier.citation J Chem Phys, 2010, 133 (16), pp. 164107 - ?
dc.identifier.uri http://hdl.handle.net/10161/3345
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
duke.date.pubdate 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.author-url http://www.ncbi.nlm.nih.gov/pubmed/21033775
pubs.issue 16
pubs.organisational-group /Duke
pubs.organisational-group /Duke/Institutes and Provost's Academic Units
pubs.organisational-group /Duke/Institutes and Provost's Academic Units/Initiatives
pubs.organisational-group /Duke/Institutes and Provost's Academic Units/Initiatives/Energy Initiative
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

Files in this item

This item appears in the following Collection(s)

Show simple item record