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Author Gutsev, G. L. ♦ Jena, P. ♦ Bartlett, R. J.
Source United States Department of Energy Office of Scientific and Technical Information
Content type Text
Language English
Subject Keyword PHYSICS ♦ ALUMINIUM COMPOUNDS ♦ GROUND STATES ♦ AFFINITY ♦ ELECTRONIC STRUCTURE ♦ STABILITY ♦ ALUMINIUM COMPLEXES ♦ EXCITED STATES ♦ ELECTRON ATTACHMENT ♦ DISSOCIATION ENERGY ♦ ELECTRONEGATIVITY ♦ ANIONS
Abstract The electronic and geometrical structures of the ground and low-lying excited states of the diatomic AlX and AlX{sup {minus}} series (X=H, Li, Be, B, C, N, O, and F) are calculated by the coupled-cluster method with all singles and doubles and noniterative inclusion of triples using a large atomic natural orbital basis. All the ground-state AlX molecules except for AlF can attach an additional electron and form ground-state AlX{sup {minus}} anions. The ground-state AlBe{sup {minus}}, AlB{sup {minus}}, AlC{sup {minus}}, AlN{sup {minus}}, and AlO{sup {minus}} anions possess excited states that are stable toward autodetachment of an extra electron; AlBe{sup {minus}} also has a second excited state. Low-lying excited states of all AlX but AlN can attach an extra electron and form anionic states that are stable with respect to their neutral (excited) parent states. The ground-state AlLi{sup {minus}}, AlBe{sup {minus}}, AlB{sup {minus}}, AlN{sup {minus}}, and AlO{sup {minus}} anions are found to be thermodynamically more stable than their neutral parents. The most stable is AlO{sup {minus}}, whose dissociation energy to Al+O{sup {minus}} is 6.4 eV. Correspondingly, AlO possesses the largest electron affinity (2.65 eV) in the series. {copyright} {ital 1999 American Institute of Physics.}
ISSN 00219606
Educational Use Research
Learning Resource Type Article
Publisher Date 1999-02-01
Publisher Place United States
Journal Journal of Chemical Physics
Volume Number 110
Issue Number 6


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