Theoretical Chemistry and Physics of Heavy and Superheavy Elements

1. Front Matter

   Pages i-xix

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2. Theoretical Chemistry and Physics of Heavy and Superheavy Elements — An Introduction

   • S. Wilson, U. Kaldor

   Pages 1-14

3. Basic Elements of Relativistic Atomic and Molecular Quantum Mechanics

   • S. Wilson, U. Kaldor

   Pages 15-53

4. The Chemistry of the Heaviest Elements

   • V. Pershina, D. C. Hoffman

   Pages 55-114

5. Core and Valence Electron Distributions in Heavy Elements by X-Ray and Electron Spectroscopy

   • C. Bonnelle

   Pages 115-170

6. Four-Component Electronic Structure Methods for Atoms

   • Uzi Kaldor, Ephraim Eliav, Arie Landau

   Pages 171-210

7. Four-Component Electronic Structure Methods for Molecules

   • T. Saue, L. Visscher

   Pages 211-267

8. Relativistic Electron Correlation Theory

   • Yasuyuki Ishikawa, Marius J. Vilkas

   Pages 269-324

9. Matrix Approximations to the Dirac Hamiltonian for Molecular Calculations

   • Kenneth G. Dyall

   Pages 325-347

10. Two-Component Methods

    • M. Barysz

    Pages 349-397

11. Relativistic Pseudopotentials

    • Peter Schwerdtfeger

    Pages 399-438

12. Relativistic Density Functional Theory

    • E. Engel

    Pages 439-486

13. QED Effects in Atoms

    • Leonti Labzowsky, Igor Goidenko

    Pages 487-556

14. Back Matter

    Pages 557-565

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Quantum mechanics provides the fundamental theoretical apparatus for describing the structure and properties of atoms and molecules in terms of the behaviour of their fundamental components, electrons and nudeL For heavy atoms and molecules containing them, the electrons can move at speeds which represent a substantial fraction of the speed of light, and thus relativity must be taken into account. Relativistic quantum mechanics therefore provides the basic formalism for calculating the properties of heavy-atom systems. The purpose of this book is to provide a detailed description of the application of relativistic quantum mechanics to the many-body prob­ lem in the theoretical chemistry and physics of heavy and superheavy elements. Recent years have witnessed a continued and growing interest in relativistic quantum chemical methods and the associated computa­ tional algorithms which facilitate their application. This interest is fu­ elled by the need to develop robust, yet efficient theoretical approaches, together with efficient algorithms, which can be applied to atoms in the lower part of the Periodic Table and, more particularly, molecules and molecular entities containing such atoms. Such relativistic theories and computational algorithms are an essential ingredient for the description of heavy element chemistry, becoming even more important in the case of superheavy elements. They are destined to become an indispensable tool in the quantum chemist's armoury. Indeed, since relativity influences the structure of every atom in the Periodic Table, relativistic molecular structure methods may replace in many applications the non-relativistic techniques widely used in contemporary research.

• molecule
• quantum electrodynamics
• quantum mechanics
• relativistic quantum mechanics
• spectroscopy
• structure
• theoretical chemistry

• School of Chemistry, Tel Aviv University, Tel Aviv, Israel

  U. Kaldor

• Rutherford Appleton Laboratory, Chilton, Oxfordshire, England

  S. Wilson

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