ABSTRACT The purpose of this review is to predict the structures of CH3NH3+, HCOO–, CH3COO–, OH– and CH3O– in aqueous solution based on the structures of clusters in the gas phase by ab initio calculations. These calculations show that (1) the C-N bond length of CH3NH3+ in aqueous solution is shorter than the C-N bond length of CH3NH3+ in the gas phase by 0.04 Ǻ in MINI-1 basis set and 0.06 Ǻ in 4-31G basis set, (2) the C-H bond length of HCOO– in aqueous solution is shorter than the C-H bond length of HCOO– in gas phase by 0.02 Ǻ, (3) the C-C bond length of CH3COO– in aqueous solution is shorter than the C-C bond length of CH3COO– in the gas phase by 0.03 Ǻ, (4) the hydration number of OH– in the gas phase and in aqueous solution is five, and this hydrated OH– is a C5 structure, and (5) the C-0 bond length of CH3O– in aqueous solution is longer than the C-0 bond length of CH3O– in gas phase by 0.05 Ǻ.
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