Relativistic Electronic Structure Theory: Part 2. Applications

✍ Scribed by Peter Schwerdtfeger (Eds.)

• Publisher: Elsevier, Academic Press
• Year: 2004
• Tongue: English
• Leaves: 805
• Series: Theoretical and Computational Chemistry 14
• Edition: 1
• Category: Library

✦ Synopsis

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. - Comprehensive publication which focuses on new developments in relativistic quantum electronic structure theory- Many leaders from the field of theoretical chemistry have contributed to the TCC series- Will no doubt become a standard text for scientists in this field.

✦ Table of Contents

Content:
Preface
Page v
Peter Schwerdtfeger

Chapter 1 The chemistry of the superheavy elements and relativistic effects Original Research Article
Pages 1-80
V. Pershina

Chapter 2 Accurate relativistic Fock-space calculations for many-electron atoms Original Research Article
Pages 81-119
Uzi Kaldor, Ephraim Eliav, Arie Landau

Chapter 3 Accurate relativistic calculations including QED contributions for few-electron systems Original Research Article
Pages 120-187
W.R. Johnson, K.T. Cheng, M.H. Chen

Chapter 4 Parity-violation effects in molecules Original Research Article
Pages 188-288
Robert Berger

Chapter 5 Accurate determination of electric field gradients for heavy atoms and molecules Original Research Article
Pages 289-351
Markus Pernpointner

Chapter 6 Two-component relativistic effective core potential calculations for molecules Original Research Article
Pages 352-416
Yoon Sup Lee

Chapter 7 Relativistic Ab-Initio Moded Potential calculations for molecules and embedded clusters Original Research Article
Pages 417-475
Luis Seijo, Zoila Barandiarán

Chapter 8 Relativistic pseudopotential calculations for electronic excited states Original Research Article
Pages 476-551
Christian Teichteil, Laurent Maron, Valérie Vallet

Chapter 9 Relativistic effects on NMR chemical shifts Original Research Article
Pages 552-597
M. Kaupp

Chapter 10 Relativistic density functional calculations on small molecules Original Research Article
Pages 598-655
Christoph van Wüllen

Chapter 11 Quantum chemistry with the Douglas-Kroll-Hess approach to relativistic density functional theory: Efficient methods for molecules and materials Original Research Article
Pages 656-722
Notker Rösch, Alexei Matveev, Vladimir A. Nasluzov, Konstantin M. Neyman, Lyudmila Moskaleva, Sven Krüger

Chapter 12 Relativistic solid state calculations Original Research Article
Pages 723-776
H. Eschrig, M. Richter, I. Opahle

Index
Pages 777-787