Isotope effects in hydrogen-bonded complexes. Calculation of geometrical and vibrational characteristics of asymmetric isotopologues of [F(HF)2]-

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Abstract

The geometrical and vibrational characteristics of isolated H-bonded anionic complexes [FHFDF]−, [FHFTF]−, and [FDFTF]− are calculated quantum-mechanically. The four-dimensional anharmonic vibrational problems are solved by the variational method using the potential energy and dipole moment surfaces calculated in the MP2/6-311++G(3df,3pd) approximation with the basis set superposition error taken into account. Changes in the bond lengths of molecular fragments LF (L = H, D, T) and in the distances between the F− anion and the centers of mass of LF are used as the vibrational coordinates. For each isotopologue, the vibrational energy levels, the transition frequencies and absolute intensities for the H-bond and L–F stretching vibrations are determined. To study the isotope effects on the geometrical parameters, the values of internuclear separations and the asymmetry parameter of the F−L–F bridges, averaged over the ground state and several excited vibrational states, are calculated, as well as their standard
Original languageEnglish
Pages (from-to)14019-14025
JournalPhysical Chemistry Chemical Physics
Volume13
Issue number31
DOIs
Publication statusPublished - 2011

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