Summary
Computational physics and chemistry calculations using the methods of nonrelativistic quantum mechanics have now advanced to the point at which they can provide quantitative predictions of the properties of atoms, molecules and solids containing atoms form the first two rows of the Periodic Table. However, there is much evidence that relativistic effects grow in importance as the atomic number increases, and the competition between relativistic and correlation effects dominates the properties of materials from the first transition row onwards. This makes it virtually obligatory to use models based on relativistic quantum mechanics if one wishes to obtain even qualitatively realistic descriptions of the properties of molecules containing such elements as TL, Bi, Pb and Pt.
The main scientific goal of ESF Programme ’Relativistic Effects in Heavy-Element Chemistry and Physics’ is to improve understanding of the fundamentals on which practical approaches for the calculation of relativistic effects are based, to develop a range of methods for the effective study of the structure and properties of heavy-element compounds and to demonstrate their utility on selected problems of genuine physical or chemical interest.
Duration
Five years, from 1993 to 1997
