Semi-empirical supported, Ab initio derived thermodynamic properties for ClO₂ and its sub and extended species, applied in water treatment cycles.

ABSTRACT: This paper describes a group of sixty (60) sub and extended chlorine oxide species with the general formulae of Cl_xO_y (with x ≤ 2, y ≤ 8). Their role in water treatment cycles, behaving as key reactive species, is represented by a complex sequence of chemical inter-dependencies, exposed as a cohesive set of chemical reactions to demonstrate their cyclic role in aqueous media. An empirical/semi-empirical computational approach, supported by Ab Initio simulations, in accordance with open-shell character, has been followed to determine their optimum molecular geometries, to obtain their thermochemical properties. Besides a single molecular analysis, Grand Canonical Ensemble simulations, supported by a revised library of force field parameters, constituted a core componen

SUBMITTER: Misheer N 

PROVIDER: S-EPMC11620123 | biostudies-literature | 2024 Oct

REPOSITORIES: biostudies-literature