Relationship Between the Shift of Frequency nu(OH) and the Characteristics of the Electron Density Distribution of the Hydrogen Bond of Oxy Anions with a Water Molecule

摘要

The optimal geometry, vibrational spectra, and wave functions of 33 oxy anion complexes HOH horizontal ellipsis A(-) are calculated by density functional theory in the M06-2X/6-311++G(d, p) approximation. A QTAIM analysis of the topological characteristics of the electron density distribution at the critical point (3, -1) on the line of the O...H bond of the oxy anions with the water molecule was performed. The parametric dependence of the frequency shift nu(OH) was obtained for the water molecule with an H-bond with the anion, taking account of both the local electron density and the density of kinetic, potential, and total electron energies.