A conceptual framework chemistry of Hydrated Cations: Part I. Preliminary Ab Initio and QTAIM calculations on [Li(H20)nr (n=1,2,3).

Abstract

Ion molecules with general chemical formula as [Li(H2O)] (n=1,2,3), have been chosen as model species to<br />investigate the chemical properties of hydrated lithium cations. The RHF(SCVS)/UGBS level of calculation<br />has been used for obtaining equilibrium geometries and Rho(r) functions (electron density distributions). By the<br />aid of fundamental physical theorems implemented in Quantum Theory of Atoms in Molecules (QTAIM), the<br />structures, the physical nature of chemical bonds and all atomic properties have been determined for cited<br />species at the mentioned theoretical level. Then these atomic properties have been compared with their<br />corresponding values in isolated Li+ and H20 ingredients. Fragments of a molecule, Interaction and<br />Coordination are the three fundamental concepts in this field, which have been fully discussed and redefined<br />unequivocally in a new context.