Abstract
The optimal geometry and wave functions of the complexes [M(Solv)]+ (M = Li, Na, K; Solv is an aprotic solvent molecule) were calculated and the topological characteristics of the electron density distribution at the (3,–1) critical points (CP) of ion–molecule bonds were analyzed by the density functional theory in the B3LYP/6-31+G(d, p) approximation. The parametric dependences for the energy of ion–molecule bonds in terms of the local kinetic and potential electron energy densities at the bond CTs were proposed.
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