Density functional calculations of optic
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A. C. StΓΌckl; C. A. Daul; H. U. GΓΌdel
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Article
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1997
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John Wiley and Sons
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English
β 208 KB
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Optical excitation energies of MnO y , CrO 2y , and RuO are calculated using the density 4 4 4 functional methodology. A short outline of some important developments in this theory for the determination of excited-state properties is given. A practical working procedure for the calculation of transi