Theoretical Investigation of Electronic Structures and Stabilities of Microhydrated SO42− and HSO4− Ions

Anant Babu Marahatta¹

Section:Research Paper, Product Type: Journal-Paper
Vol.6 , Issue.5 , pp.120-132, May-2020

Online published on May 31, 2020

Copyright © Anant Babu Marahatta . This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
 

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Abstract :
Although microhydration simply refers to the inclusion of discrete water molecules in the immediate environs of the ions, it always plays decisive role while computing electronic stabilities and ground state electronic structures of the microhydrated ions at atomic levels. This insight is mainly aimed to probe deep into the molecular-level of SO42− and HSO4− ions hydration by employing density functional theory (DFT) model, and to unveil the influence of hydration on their equilibrium structures. The remarkable findings are: (a) In [SO42−(H2O)n], whenever degree of solvation n = 1 to 4 H2O, the SO42− attracts H2O strongly enough that two H−bonds are formed with each H2O, and when n > 4 H2O (in this case, [SO42−(H2O)16]), the SO42− forms single H−bond with H2O that is further bonded to another H2O by H−bonds; (b) In [HSO4−(H2O)n], the central bisulfate H−atom always involves in H-bond formation to the nearest H2O molecule, and whenever n < 3 H2O, the bisulfate O−atoms make two or more H-bonds with H2O; but when n  3 H2O, these O−atoms form one to two H−bonds with H2O that is further linked to another H2O by H−bond. The significance and originality of this study lies in enlightening most of the physicochemical properties of SO42− and HSO4− ions in any inorganic sulfate and bisulfate aqueous type solutions (including in extracellular fluid of human body), as well as in modelling their hydrated systems while exploring solvation dynamics in bulk solutions.

Key-Words / Index Term :
Micro-hydration, Hydrated sulfate/bisulfate ions, Electronic stabilities, DFT energy minimization

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