DENSITY FUNCTIONAL THEORY CALCULATION OF EXCITED-STATE PROPERTIES OF ACTINIDES
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Date
1999
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Publisher
Ohio State University
Abstract
Ground- and excited-state geometres and vibrational frequencies of $UO_{2}Cl^{2}_{4}$ are obtained by DFT calculations. Various approximate functionals are tested and the results are compared with experimental values. The effect of the spin-orbit interaction on the vibrational frequencies is also studied.
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