Trapping of Noble Gases (He-Kr) by the Aromatic H3+ and Li3+ Species: A Conceptual DFT Approach

Details Trapping of Noble Gases (He-Kr) by the Aromatic H3+ and Li3+ Species: A Conceptual DFT Approach Trapping of Noble Gases (He-Kr) by the Aromatic H3+ and Li3+ Species: A Conceptual DFT Approach

2009-11-28

arxiv.org/abs/0911.5381v1

Physics

Atomic and Molecular Clusters

11 pages, 6 figures, 11 tables

Scientific paper

Stability, reactivity and aromaticity of clusters of various noble gas atoms
trapped in aromatic H3+ and Li3+ rings are studied at the B3LYP/6-311+G(d) and
MP2/6-311+G(d) levels of theory. Electrophilicity, gain in energy and nucleus
independent chemical shift values lend additional insights into the overall
behavior of these clusters.

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