Articles you may be interested inTime-dependent four-component relativistic density-functional theory for excitation energies. II. The exchangecorrelation kernel J. Chem. Phys. 123, 054102 (2005); 10.1063/1.1940609 Scalar relativistic all-electron density functional calculations on periodic systems J. Chem. Phys. 122, 084108 (2005); 10.1063/1.1851973 Response to "Comment on 'Four-component relativistic density functional calculations of heavy diatomic molecules'" [Comment on "Four-component relativistic density functional calculations of heavy diatomic molecules" [J. Chem.Molecular density functional calculations in the regular relativistic approximation: Method, application to coinage metal diatomics, hydrides, fluorides and chlorides, and comparison with first-order relativistic calculationsWe perform accurate four-component calculations for heavy closed-shell diatomic molecules in the framework of relativistic density functional theory using local and gradient corrected density functional schemes. As examples we have chosen Cu 2 , Ag 2 , Au 2 , Tl 2 , Pb 2 , Bi 2 , and Pt 2 . The potential energy curves show the quality, and the discrepancies of the density functionals unscreened from any approximation of the relativistic effects.

We report on results of a theoretical study of the adsorption process of a single carbon oxide molecule on a platinum ͑111͒ surface. A four-component relativistic density-functional method was applied to account for a proper description of the strong relativistic effects. A limited number of atoms in the framework of a cluster approach is used to describe the surface. Different adsorption sites are investigated. We found that CO is preferably adsorbed at the top position.

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