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Relativistic Effects in Heavy–Element Chemistry and Physics. Wiley Series in Theoretical Chemistry

  • ID: 2175205
  • Book
  • 328 Pages
  • John Wiley and Sons Ltd
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Heavy atoms and their compounds are important in many areas of modern technology. Their versatility in the reactions they undergo is the reason that they can be found in most homogeneous and heterogeneous catalysts. Their magnetism is the decisive property that qualifies them as materials for modern storage devices.

The phenomena observed in compounds of heavy atoms such as phosphorescence, magnetism or the tendency for high valency in chemical reactions can to a large extent be traced back to relativistic effects in their electronic structure. Thus, in many respects relativistic effects dominate the physics and chemistry of heavy atoms and their compounds.

Chemists are usually aware of these phenomena. However, the theory behind them is not part of the standard chemistry curriculum and thus not widely known among experimentalists. Whilst the relativistic quantum theory of electronic structure is well established in physics, applications of the theory to chemical systems and materials have been feasible only in the last decade and their practical applications in connection with chemical experiment is somewhat out of sight of modern theoretical physics.

Relativistic Effects in Heavy Element Chemistry and Physics intends to bridge the gap between chemistry and physics on the one hand and theory and experiment on the other.

Topics covered include:

– A broad range from quantum electrodynamics to the phenomenology of the compounds of heavy and superheavy elements;

– A state–of–the–art survey of the most important theoretical developments and applications in the field of relativistic effects in heavy–element chemistry and physics in the last decade;

– Special emphasis on the work of researchers in Europe and Germany in the framework of research programmes of the European Science Foundation and the German Science Foundation.

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List of Contributors.



1. Basic Theory and Quantum Electrodynamics in Strong Fields.


Electrons in Superintense Laser Fields.

Electron–Positron Pair Creation in Relativistic Heavy–Ion Collisions.

Relativistic and QED Effects in Highly Charged Ions.

2. Four–Component Ab Initio Methods for Atoms, Molecules and Solids.


General Many–Electron Formalism.

Atomic–Structure Calculations.

Molecular Structure Calculations.

Electronic Structure of Solids.

Concluding Remarks and Perspective.

3. Relativistic Quantum Chemistry with Pseudopotentials and Transformed Hamiltonians.


Transformed Hamiltonians: Theory.

Transformed Hamiltonians: Applications.

Valence–Only Effective Hamiltonians.

Effective Core Potentials: Applications.

4. Relativistic Density Functional Theory.



Implicit Density Functionals.

Explicit Density Functionals.

Norm–Conserving Pseudopotentials.

A pplications of RDFT using the Relativistic Discrete Variational Method.

5. Magnetic Phenomena in Solids.




6. Experimental and Theoretical Study of the Chemistry of the Heaviest Elements.




Element 105.

Element 106.


7. Experimental Probes for Relativistic Effects in the Chemistry of Heavy d and f Elements.


Gas–Phase Ion Chemistry of Heavy Elements.

Structural Chemistry of Gold Compounds in the Condensed Phase.


Appendix A.



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Bernd A. Hess
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