Relativistic electronic structure theory. Part 2. Applications, edited by P. Schwedtfeger (Elsevier: Amsterdam 2004)

Abstract

The last three decades have seen considerable advances in the theory and implementation of quantum mechanical methods, both relativistic and nonrelativistic. Coupled with the remarkable advances in computing technology, high-level calculations can now be performed that accurately interpret experimental results, and in some cases even rival experiments. Although the relativistic methods have tended to lag the nonrelativistic methods, they are in routine use in many places. The two volumes of “Relativistic Electronic Structure Theory” embody the culmination of efforts, in relativistic method development and offer a wide overview of the state of the art in relativistic computations on atoms, molecules, and solids. The second volume is devoted to applications (backed with the necessary theory), and ranges from QED and parity-violation effects to the properties of solids. The volume opens with an overview of the chemistry of the heaviest elements—the actinides and transactinides—covering both experiment and theory, and showing how relativistic atomic and molecular calculations have helped to elucidate and inform the experiments on superheavy elements whose half-lives are less than a second and for which the challenge of obtaining experimental data is formidable. The theme of property prediction for superheavy elements continues in the following chapter with a review of highly accurate calculations on atoms, where the surprising trends due to relativity in the seventh period are illustrated: the change of ground state for the noblemetals from d10s1 for Au to d9s2 for Rg, the large increase