2024
DOI: 10.1021/acs.jpca.4c03430
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Probing the Effects of Size and Charge on the Monohydration and Dihydration of SiF5 and SiF62– via Comparisons with BF4 and PF6

Jacquelyn J. Mosely,
Gregory S. Tschumper

Abstract: This study systematically examines the interactions of the trigonal bipyramidal silicon pentafluoride and octahedral silicon hexafluoride anions with either one or two water molecules, (SiF 5 − (H 2 O) n and SiF 6 2− (H 2 O) n , respectively, where n = 1, 2). Full geometry optimizations and subsequent harmonic vibrational frequency computations are performed using the CCSD(T) ab initio method with a triple-ζ correlation consistent basis set augmented with diffuse functions on all non-hydrogen atoms (cc-pVTZ fo… Show more

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