Description The field of relativistic electronic structure theory is generally not part of theoretical chemistry education, and is therefore not covered
in most quantum chemistry textbooks. This is due to the fact that only in the last two decades have we learned about the importance of
relativistic effects in the chemistry of heavy and superheavy elements. Developments in computer hardware together with sophisticated
computer algorithms make it now possible to perform four-component relativistic calculations for larger molecules. Two-component and
scalar all-electron relativistic schemes are also becoming part of standard ab-initio and density functional program packages for molecules
and the solid state. The second volume of this two-part book series is therefore devoted to applications in this area of quantum chemistry
and physics of atoms, molecules and the solid state. Part 1 was devoted to fundamental aspects of relativistic electronic structure theory
whereas Part 2 covers more of the applications side. This volume opens with a section on the Chemistry of the Superheavy Elements and
contains chapters dealing with Accurate Relativistic Fock-Space Calculations for Many-Electron Atoms, Accurate Relativistic Calculations
Including QED, Parity-Violation Effects in Molecules, Accurate Determination of Electric Field Gradients for Heavy Atoms and Molecules,
Two-Component Relativistic Effective Core Potential Calculations for Molecules, Relativistic Ab-Initio Model Potential Calculations for
Molecules and Embedded Clusters, Relativistic Pseudopotential Calculations for Electronic Excited States, Relativistic Effects on NMR
Chemical Shifts, Relativistic Density Functional Calculations on Small Molecules, Quantum Chemistry with the Douglas-Kroll-Hess Approach
to Relativistic Density Functional Theory, and Relativistic Solid State Calculations.
Audience
All chemistry and physics departments and libraries worldwide. Also all chemical companies, especially those involved in heavy element research.
Contents The Chemistry of the Superheavy Elements and Relativistic Effects(V.Pershina).
Accurate Relativistic Fock-Space Calculations for Many-Electron Atoms (U. Kaldor et al).
Accurate Relativistic Calculations
Including QED
Contributions for Few-Electron Systems (W.R. Johnson et al).
Parity-Violation Effects in Molecules (R. Berger).
Accurate
Determination of Electric Field Gradients for Heavy Atoms and Molecules (M. Pernpointner).
Two-Component Relativistic Effective Core
Potential
Calculations for Molecules (Yoon Sup Lee).
Relativistic Ab-Initio Model Potential Calculations for Molecules and Embedded
Clusters (L. Seijo, Zoila Barandiaran).
Relativistic Pseudopotential Calculations for Electronic Excited States (C. Teichteil et al).
Relativistic Effects on NMR Chemical Shifts (M. Kaupp).
Relativistic Density Functional Calculations on Small Molecules (C. van Wullen).
Quantum Chemistry with the Douglas-Kroll-Hess Approach to Relativistic Density Functional Theory: Efficient Methods for Molecules and
Materials.
(N. Rsch et al).
Relativistic Solid State Calculations
(H. Eschrig et al).
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