Abstract
Nan(H2O)m clusters with n=0–4 and m=1–8 and their structural fragments with various nuclear configurations are non-empirically calculated in order to clarify the motive force and the most probable mechanism of the gas-phase reaction between sodium atoms and water clusters leading to the formation of sodium hydroxide and molecular hydrogen. Minimum-energy and transient reaction structures are determined at the MP2 level, while the excited electronic states are analyzed at the CASSCF level. The limiting stage of the process is found to be the inclusion of a sodium nucleus in the OH bond of a water molecule, which is assisted by another sodium nucleus. The process is predicted to be essentially non-adiabatic: the first excited electronic state of Nan(H2O)m systems provides such electron density redistribution that promotes the limiting-stage transformation. The smallest system, in which the process should proceed relatively easily, is predicted to be Na3(H2O)6 or Na3(H2O)7.
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