Solvation of Isoelectronic Halide and Alkali Metal Ions by Noble Gas Atoms

Rock, Carly A. (2019) Solvation of Isoelectronic Halide and Alkali Metal Ions by Noble Gas Atoms. Undergraduate thesis, under the direction of Gregory Tschumper from Chemistry and Biochemistry, The University of Mississippi.

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Abstract

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 where X = T, Q, or 5. A series of single point energies and scans were also performed using MP2 and CCSD(T) methods with basis sets as large as 5Z for smaller clusters to gauge basis set and electron correlation effects. These computations were performed to explore similarities and differences between the isoelectronic cation and anion pairs (Li+ vs. H−, Na+ vs. F−, K+ vs. Cl−, and Rb+ vs. Br−).

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