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Experimental And Theoretical Study Of The Photoelectron Spectra Of Mnox-(X=1-3) Clusters, Gennady L. Gutsev, B. K. Rao, P. Jena, Xi Li, Lai-Sheng Wang
Experimental And Theoretical Study Of The Photoelectron Spectra Of Mnox-(X=1-3) Clusters, Gennady L. Gutsev, B. K. Rao, P. Jena, Xi Li, Lai-Sheng Wang
Physics Publications
We report a combined experimental and theoretical investigation of MnO−x and MnOx(x=1–3) clusters. Theoretically, geometrical configurations of various isomers of the clusters were optimized and vertical detachment energies for the anions were evaluated. The ground state of MnO− was predicted to be 5Σ+, followed by an excited state (7Σ+) 0.14 eV higher in energy. The ground state of MnO−2 is 5B2, with a 3B1 isomer 0.15 eV higher. MnO−3 is predicted to be a singlet D3h cluster. Vibrationally resolved photoelectron spectra of MnO−x were measured at several photon energies and under various experimental conditions, and were interpreted based on the …
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). …