Abstract
Neutral and negatively charged NO2(H2O)n clusters are simulated at the second order of the Moller–Plesset perturbation theory with 6-31G basis set extended with diffuse and polarization functions on all nuclei. For better reliability, configuration interaction and multiconfiguration self-consistent field calculations with the active spaces, formed by all single and double excitations to the basic determinant, are carried out. The weak binding of a neutral NO2 molecule to water clusters is provided by its coordination to two water molecules, either directly H bonded to each other or joined in an H-bond network via the third molecule. The presence of an excess electron strongly decreases the summary energy of the NO2(H2O)n system, so that its adiabatic affinity exceeds the summary affinity of NO2 and water system, although the excess electron is localized predominantly by NO2 fragment.
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