DENSITY FUNCTIONAL THEORY CALCULATION OF EXCITED-STATE PROPERTIES OF ACTINIDES

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1999

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Ohio State University

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Ground- and excited-state geometres and vibrational frequencies of UO2Cl42 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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http://hdl.handle.net/1811/19378

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Abstracts of OSU International Symposium on Molecular Spectroscopy 1990-1999