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

2009/11/28 by Arindam Chakraborty, Chakraborty, Arindam, Santanab Giri +3
Chemistry · Physics and Astronomy · #Advanced Chemical Physics Studies #Advanced Physical and Chemical Molecular Interactions #Atomic and Molecular Clusters (physics.atm-clus) #Atomic and Molecular Physics #FOS: Physical sciences #physics.atm-clus

paper · pdf · doi:10.48550/arxiv.0911.5381

11 pages, 6 figures, 11 tables

arxiv created 2009/11/28 · openalex publication_date 2009/11/28 · arxiv updated 2009/12/08 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28

Abstract

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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