STRUCTURE OF WATER (H2O)6– AND AMMONIUM (NH3)13– CLUSTERS WITH AN EXCESS ELECTRON: QUANTUM CHEMICAL STUDIES
I. I. Zakharov1,2
1V. Dal’ East Ukrainian National University, Severodonetsk, Ukraine
2Technological Institute
Keywords: quantum chemical DFT and МР2 calculations, molecular clusters of water and ammonium, solvated electron model
Abstract
The B3LYP method within DFT and the ab initio МР2 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 (H2О)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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