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<p class=MsoNormal>Hello Wien2k users, <o:p></o:p></p>
<p class=MsoNormal><o:p> </o:p></p>
<p class=MsoNormal>If we take Li2O or CaO and react it with any rare earth
chloride/actinide chloride, say CeCl3/UCl3 at high temperature in argon in a
chloride environment (halide melt at 800 K), Li2O/CaO chemically reacts with UCl3
to subsequently form UO2. This has been observed experimentally in molten salt
medium like halide melts at high temperature. <o:p></o:p></p>
<p class=MsoNormal><o:p> </o:p></p>
<p class=MsoNormal>I wish to do a DFT study for the reaction of Li2O with UCl3 to
form UO2. What will be the kinetics of oxidation of bulk UCl3 with small
amounts of Li2O. I would like to extend it to the interaction of O2 molecules
with UCl3 and do a relative comparison. <o:p></o:p></p>
<p class=MsoNormal><o:p> </o:p></p>
<p class=MsoNormal>Can anybody suggest how to approach this problem in Wien2k.<o:p></o:p></p>
<p class=MsoNormal><o:p> </o:p></p>
<p class=MsoNormal>Thank you <o:p></o:p></p>
<p class=MsoNormal>Suddhasattwa <o:p></o:p></p>
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