The structures, energetics and vibrational frequencies of explicitly solvated halide and pseudo-halide ions (X–(H2O)n where n = 1 – 4 and X = H, F, Cl, Br, CN, N3, SCN, etc.) have been probed with the MP2 and CCSD(T) quantum mechanical electronic structure techniques and correlation consistent basis sets as large as aug-cc-pV6Z and aug-cc-pwCV5Z. For the smaller clusters exhibiting large deviations between the MP2 and CCSD(T) harmonic vibrational frequencies, CCSDT and CCSDT(Q) computations were also performed to examine higher-order correlation effects.

Pursuing the ab initio complete basis set limit for the harmonic vibrational frequencies of explicitly solvated halide and pseudo-halide ions

256th National Meeting (2018)

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