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Structure And Stability Of The Alx And Alx- Species, Gennady L. Gutsev, Puru Jena, Rodney J. Bartlett
Structure And Stability Of The Alx And Alx- Species, Gennady L. Gutsev, Puru Jena, Rodney J. Bartlett
Physics Publications
The electronic and geometrical structures of the ground and low-lying excited states of the diatomic AlX and AlX− 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− anions. The ground-state AlBe−, AlB−, AlC−, AlN−, and AlO− anions possess excited states that are stable toward autodetachment of an extra electron; AlBe− also has a second excited state. Low-lying excited states …
Search For “Quadrupole-Bound” Anions. I, Gennady L. Gutsev, Puru Jena, Rodney J. Bartlett
Search For “Quadrupole-Bound” Anions. I, Gennady L. Gutsev, Puru Jena, Rodney J. Bartlett
Physics Publications
In a classical model, some anions exist due to the attraction between an electron and a molecule’s dipole moment. When the dipole moment is sufficiently large (μcrit>2.5 D), an electron can be trapped. Can a sufficiently large quadrupole moment produce the same effect? To help answer this question, we can search for molecules with a large quadrupole moment and use predictive, ab initio, correlated quantum chemistry methods to assess whether an anion forms and, if it does, to discover its nature. For this purpose, coupled-cluster calculations are reported for the structure and properties of KnClm and KnCl−m (n,m=0–2). …