Article ID Journal Published Year Pages File Type
9577189 Chemical Physics Letters 2005 5 Pages PDF
Abstract
Time dependent density functional theory (TDDFT) has been used to calculate the first few excitation energies of RuO4 and OsO4. An assessment of the performance of a GGA functional and two asymptotically correct potentials in describing excited states is made. Overall a good performance of the asymptotically correct potentials is observed, and comparison is made with previous experimental and computational data.
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
Preview
Time dependent DFT study of the electronic transition energies of RuO4 and OsO4
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