Atomic and Molecular Structure Calculations for Superheavy Elements

Abstract

A first prediction of the chemistry of superheavy elements has been given 30 years ago using many-electron relativistic atomic structure calculations in the quality of that time. The first relativistic molecular calculation for a system with a transactinide element was published in 1977. Since then relativistic atomic and molecular structure calculations have been considerably improved and applied to many atoms and molecules. In this review we try to outline the general theory and the development of the quality of such calculations with less and less approximations as well as better and better numerical methods and higher accuracy. But even if one has quite accurate total energies, quantities like effective charges, overlap populations or radii of the outermost wavefunctions are still a very valuable information for an effective prediction of the chemical behavior of the superheavy elements.