Relativistic Density Functional Calculations on Small Molecules

摘要: Abstract This chapter focuses on practical aspects of relativistic density functional theory. For many properties, corrections to the exchange-correlation can be neglected, but interfacing non-relativistic spin-density functionals a computational framework is not trivial. Various quasi-relativistic (two-component) approaches are compared, as they still play dominant role in application spectroscopic constants diatomic molecules containing gold or heavy p-block elements (Tl, Pb, Bi) experimental data and theoretical results from different sources compared. Relativistic effects large all these compounds, while spin-orbit negligible for Au Tl, Pb Bi. congeners (i.e., 111 113 through 115), only available. Even heaviest elements, two-component calculations agree favorably with fully four-component results.