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Solvation Of Isoelectronic Halide And Alkali Metal Ions By Noble Gas Atoms, Carly A. Rock

Honors Theses

Alkali metal cations (M+ = Li+, Na+, K+, and Rb+), as well as their corresponding isoelectronic atomic anions (X− = H−, F−, Cl−, and Br−) were solvated with argon atoms (i.e., M+Arn and X−Arn where n=1−6). Full geometry optimizations were performed using the MP2 electronic structure method with a series of correlation consistent basis sets augmented with diffuse functions on argon and the anions (aug-cc-pVXZ) and weighted core valence basis sets were used for the cations (cc-pwCVXZ) that include the appropriate pseudopotentials for K+ and Rb+ (cc-pwCVXZ-PP). The basis sets for a particular cluster are, hereafter, simply denoted as XZ …