Chemical Energetics and Atomic Charges Distribution of Variably Sized Hydrated Sulfate Clusters in the light of Density Functional Theory

Among the ions classified in Hofmeister series, firstly ranked divalent sulfate anion has strongest hydrating and water-structure making propensity. This unique characteristic actually makes it kosmotropic which causes water molecules to interact each other contributes gain structural stability of its hydrated clusters [SO42−(H2O)n]n = 1−40. In this study, few variably sized microhydrated 1−4, 16 are considered separately, inquired their chemical energetics atomic charge distributions through ab initio based theoretical model. The main objective insight is specify interpret thermodynamic stabilities, binding energies, specific bonding electronic interactions quantum mechanically. An in-depth analysis change relative ground state energy with respect hydration number indicates stronger affinity ion towards while attaining any aqueous type solutions. mathematically determined values (DE) almost holds up same order: [SO42−(H2O)16] > [SO42−(H2O)4] [SO42−(H2O)3] [SO42−(H2O)2] [SO42−(H2O)], as reliable experimentally molecular dynamics simulation predicted trend. Moreover, Mulliken derived partial charges feature qualitative distribution them not only depicts between atoms but also exemplifies involvement central units hydrogen bond formation surrounding molecules.