11 research outputs found

    A theoretical study of the gas-phase chemi-ionization reaction between uranium and oxygen atoms

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    The U+O chemi-ionization reaction has been investigated by quantum chemical methods. Potential-energy curves have been calculated for several electronic states of UO and UO+. Comparison with the available spectroscopic and thermodynamic values for these species is reported and a mechanism for the chemi-ionization reaction U+O -> UO++e(-) is proposed. The U+O and Sm+O chemi-ionization reactions are the first two metal-plus-oxidant chemi-ionization reactions to be studied theoretically in this way

    Quantum Chemical Calculations and Experimental Investigations of Molecular Actinide Oxides

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    Multiple Low-Lying States for Compound I of P450 cam

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