Open Access. Powered by Scholars. Published by Universities.®
Articles 1 - 3 of 3
Full-Text Articles in Physics
H-Substituted Anionic Carbon Clusters Cnh- (N <= 10): Density Functional Studies And Experimental Observations, L. Pan, B. K. Rao, A. K. Gupta, G. P. Das, P. Ayyub
H-Substituted Anionic Carbon Clusters Cnh- (N <= 10): Density Functional Studies And Experimental Observations, L. Pan, B. K. Rao, A. K. Gupta, G. P. Das, P. Ayyub
Physics Publications
We have studied the interaction of hydrogen with small neutral and anionic carbon clusters using density functional calculations. The geometry, stability, and electronic structure of these clusters show an odd–even alternation originating in the bonding nature of the carbon atoms. Our mass spectrometric measurements of the abundance of CnH− (n⩽10) cluster anions produced by gas-feed Cs sputtering from different crystallographic forms of carbon display similar odd–even alternation with the even-n clusters being relatively more abundant. The calculated trend in the adiabatic electron affinities shows a behavior similar to the experimental abundance pattern. We discuss a possible partial suppression of …
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). …