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Relativistic Electronic Structure Theory Part 2 : Part 2. Applications - Schwerdtfeger

Relativistic Electronic Structure Theory Part 2

Part 2. Applications

Hardcover Published: 19th March 2004
ISBN: 9780444512994
Number Of Pages: 804

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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.

"Together, these two volumes give both deep and broad coverage of the field of relativistic electronic structure theory."

Russell M. Pitzer. The Ohio State University, Ohio, Ohio, USA, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, Vol. 126, 2004

The Chemistry of the Superheavy Elements and Relativistic Effects
Accurate Relativistic Fock-Space Calculations for Many-Electron Atoms
Accurate Relativistic Calculations Including QED Contributions for Few-Electron Systems
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: Efficient Methods for Molecules and Materials
Relativistic Solid State Calculations
Table of Contents provided by Publisher. All Rights Reserved.

ISBN: 9780444512994
ISBN-10: 0444512993
Series: Theoretical and Computational Chemistry
Audience: Professional
Format: Hardcover
Language: English
Number Of Pages: 804
Published: 19th March 2004
Publisher: Elsevier Science & Technology
Country of Publication: GB
Dimensions (cm): 24.0 x 16.5  x 5.21
Weight (kg): 1.3

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