Abstract
The B3LYP method within DFT and the ab initio MP2 method with an extended 6-311++G(3df,3pd) basis set are employed to calculate the adiabatic bound state of an excess electron in (H2O) −6 water and (NH3) −13 . ammonium clusters. Adiabatic electron affinity of (H2O)6 and (NH3)13 clusters is 0.03–0.18 eV and 0.18 eV respectively. The calculated vertical binding energies of the excess electron in anionic clusters ((H2O) −6 0.37÷0.66 eV and (NH3) −13 0.26 eV) agree well with the experimental values of 0.50 eV and 0.22 eV obtained from photoelectron spectra. A cavity model of solvated electrons in water and ammonium is considered.
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Original Russian Text © 2014 I. I. Zakharov.
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Translated from Zhurnal Strukturnoi Khimii, Vol. 55, No. 1, pp. 7–13, January–February, 2014.
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Zakharov, I.I. Structure of water (H2O) −6 and ammonium (NH3) −13 clusters with an excess electron: Quantum chemical studies. J Struct Chem 55, 1–7 (2014). https://doi.org/10.1134/S0022476614010016
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DOI: https://doi.org/10.1134/S0022476614010016