Alkali metal cations (Li+, Na+, K+, and Rb+), as well as their corresponding isoelectronic atomic anions (H–, F–, Cl–, and Br–) were solvated with 1 - 6 argon atoms (i.e., X+/–Arn where n = 1 - 6). Full geometry optimizations were performed using the MP2 and CCSD(T) electronic structure methods with a series of correlation consistent basis sets augmented with diffuse functions on argon and the anions (aug-cc-pVXZ), whereas weighted core valence basis sets were used for the cations (cc-pwCVXZ). The basis sets for a particular cluster are, herafter, simply denoted as XZ where X = T and Q. Harmonic vibrational frequency computations were performed to characterize the nature of each stationary point on the MP2 potential energy surface. A series of single point energies and scans were also performed with basis sets as large as 5Z for the smaller clusters to gauge basis set and electron correlation effects. Previous work on the cation clusters helped guide our efforts to also determine te lowest energy structures for the anion systems. 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–).

Solvation of isoelectronic atomic ions by noble gas atoms

255th National Meeting (2018)

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