Structure and stability of the AlX and AlX{sup {minus}} species
- Physics Department, Virginia Commonwealth University, Richmond, Virginia 23284-2000 (United States)
- Quantum Theory Project, P. O. Box 118435, University of Florida, Gainesville, Florida 32611-8435 (United States)
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.}
- OSTI ID:
- 295509
- Journal Information:
- Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 6 Vol. 110; ISSN JCPSA6; ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
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