Reports: GB647344-GB6: Excess Electrons Bound to Ammonia Clusters and Nano-Droplets: Ab Initio Calculations, Model Development, and Simulation

Thomas Sommerfeld , Southeastern Louisiana University

Final Report for PRF #47344GB6 after three years. 

Regarding the overall impact on my carrier, this grant made a big positive impact well beyond the scientific results and the associated publication record per se. Instead of dabbling with toy problems, I have been able to start an ambitious independent research program, and I have been able to start and maintain collaborations with internationally respected researchers at major universities. Moreover, the grant helped me to establish a track record of performing high quality research at an undergraduate institution, that is, to show that even though my paperproductionfrequency is smaller than that of research university professors, my research itself can be held to the same standards as the work done at research universities. The same is true for my students. It makes a big difference to them to know that they are participating in projects that have a good chance to lead to a publication in a proper research journal, and to see that researchers from major institutions are interested in the posters they present. 

Regarding the research done, the original idea was to study the ammoniated electron by investigating the electron binding motifs of excess electrons attached to ammonia clusters and to build models to be used in simulations. However, for two main reasons the project quickly developed into a much broader investigation of excesselectron species. In the first place, the originally proposed project turned out to be less suitable for undergraduate researchers than initially anticipated. Second, developing reliable electronammonia potentials turned out to be a major challenge, and while the PI especially through the collaborations with the modeling center at the University of Pittsburgh advanced a few steps on this goal, it is still very much an open project. In the following the successful projects carried out with the help of the grant are listed, were “successful” implies a publication. 

(1) Characterization of small ammonia cluster anions with reliable ab inito methods. T. Sommerfeld, Excess Electrons Bound to Small Ammonia Clusters, J. Phys. Chem. A 112, 11817-23 (2008) 

(2) Intermediates in reactions of Noxime ethers. D. D. Dolliver, T. Sommerfeld, M. L. Lanier, J. A. Dinser, R. P. Rucker, R. J. Weber, A. S. McKim, Synthesis of N-alkoxybenzimidoyl azides and their reactions in electrophilic media, J. Phys. Org. Chem. 23, 227-37 (2010)

(3) Efficient implementation of electonmolecule model potentials. T. H. Choi, T. Sommerfeld, S. L. Yilmaz, K. D. Jordan, Discrete variable representation implementation of the one-electron polarization model, J. Chem. Theory Comput. 6, 2388 (2010) 

(4) Excesselectrons bound entirely by electroncorreclation effects. T. Sommerfeld, B. Bhattarai, V. P. Vysotskiy, L. S. Cederbaum, Correlation-bound anions of NaCl clusters, J. Chem. Phys. 133, 114301 (2010) 

(5) Excesselectrons bound to aluminum clusters. T. Sommerfeld, -
Al4 cluster anion: Electronic structure, excited states, and electron detachment, 
J. Chem. Phys. 132, 124305 (2010)

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