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Relativistic Effects in Heavy-Element Chemistry and Physics

Objective

The two underlying themes of relativity and electron correlation are the subject of the proposed conference. Leading specialists will be brought together to review the state of the art and identify the outstanding open questions in the relativistic theory of electron correlation. Eminent experimentalists in the field of heavy and super heavy element chemistry will discuss the subject from their point of view and identify areas where theoretical input is required. This should help to bridge the gap between theory and experiment in heavy atom chemistry, and provide impetus to the development of state-of-the-art computational tools, which may be used by non-experts to answer questions directly to their research. The meeting will discuss the emerging new technology of relativistic quantum chemistry, assessing the feasibility and accuracy of the various methods currently being developed.
A computational method aspiring to give useful information for real systems must provide sufficient accuracy at reasonable cost. Non-relativistic quantum chemistry has matured in this respect; robust methods exist which may be used by non-experts and give reliable predictions for a variety of molecular properties. These methods are, however, not suitable for molecules containing heavy elements, where the electrostatic potential near the heavy nuclei is strong enough to give electrons velocities approaching the speed of light. One therefore needs a theory based on relativistic kinematics and quantum electrodynamics. The last decade has seen a rapid development of methods based on the Dirac-Coulomb-Breit Hamiltonian, giving a proper relativistic description of electronic motion. Most of these methods have been developed in Europe, where the concerted effort of many small groups distributed in different countries with collaborations aided by the ESF REHE program resulted in elegant new algorithms to tackle the complicated mathematical problem; posed by the required level of theory.
Relativity is not sufficient; an accurate method must also solve the electron correlation or many-body problem to high order. In a relativistic framework this requires careful study of the nature of the electron-electron interaction, best done by resorting to the underlying theory of quantum electrodynamics.
ftp://ftp.cordis.lu/pub/improving/docs/HPCF-2000-00154-1.pdf

Coordinator

Type of Event: Euro Conference
Address
This Event Takes Place In Kerkrade (Near Maastricht)

Netherlands