Abstract
The microscopic mechanism of bare and oxo-ligated Protactinium ions with H2O was calculated and new chemical properties of Pa were revealed. The results shown that H2O can continuously oxidize Pa+ to form multi-charged ion, and the reaction was accompanied by the transfer of single electrons from Pa to other atoms. The minimal energy path was obtained by considering different spin states, which is in good agreement with the experimental results. The bonding behavior and 5f orbital contribution was analyzed by natural population analysis and Density of States. Finally, we calculated the reaction rate constants by the variational transition state theory.
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