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# đ Relativistic Electronic Structure Theory: Part 2. Applications by Peter Schwerdtfeger (Eds.) â free epub

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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.

## About book:

## About file:

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- Series:
**Theoretical and Computational Chemistry 14** - Author:
**Peter Schwerdtfeger (Eds.)** - Year:
**2004** - Publisher:
**Elsevier, Academic Press** - Language:
**English** - ISBN:
**0444512993,9780444512994,9780080540474**

- File size:
**6 892 722** - Format:
**djvu**

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The first volume of this two part series is concerned with the fundamental aspects of relativistic quantum theory, outlining the enormous progress made in the last twenty years in this field. The aim was to create a book such that researchers who become i...

Ab initio quantum chemistry has emerged as an important tool in chemical research and is appliced to a wide variety of problems in chemistry and molecular physics. Recent developments of computational methods have enabled previously intractable chemical p...

Ab initio quantum chemistry has emerged as an important tool in chemical research and is appliced to a wide variety of problems in chemistry and molecular physics. Recent developments of computational methods have enabled previously intractable chemical p...

Understanding and predicting the structure and properties of woven textiles is important for achieving specific performance characteristics in various woven applications. Woven textiles are used in a range of products such as apparel, technical and indust...

Shells are basic structural elements of modern technology and everyday life. Examples are automobile bodies, water and oil tanks, pipelines, aircraft fuselages, nanotubes, graphene sheets or beer cans. Also nature is full of living shells such as leaves o...

T. Ziegler: A Chronicle About the Development of Electronic Structure Theories for Transition Metal Complexes.- J. Linderberg: Orbital Models and Electronic Structure Theory.- J.S. and J.E. Avery: Sturmians and Generalized Sturmians in Quantum Theory.- B....

Recent developments in electronic structure theory have led to a new understanding of magnetic materials at the microscopic level. This enables a truly first-principles approach to investigations of technologically important magnetic materials. Among thes...

Relativistic Many-Body Theory treats â for the first time â the combination of relativistic atomic many-body theory with quantum-electrodynamics (QED) in a unified manner. This book can be regarded as a continuation of the book by Lindgren and Morrison, A...

Optimization of aviation and space vehicle design requires accurate assessment of the dynamic stability and general properties of hybrid materials used in aviation parts. Written by a professional with 40 years of experience in the field of composite rese...

Grade 7 Up-In spite of the title, maps are not the most useful or impressive feature of this book. In fact, many of the chapters covering such areas as religion and mythology, ships, or warfare contain no maps at all. However, what readers will find in ab...

The ways in which individuals understand their roles as gendered beings and their relationships to other gendered beings is constantly pushed and pulled by forces both internal and external to the individual and the family/social/economic unit to which th...

American things, American material culture, and American archaeology are the themes of this book. The authors use goods used or made in America to illuminate issues such as tenancy, racism, sexism, and regional bias. Contributors utilize data about everyd...

This book explores centuries of power relations and imperial and civilizing rhetorics, overarching themes highlighted in these infrequently heard accounts by eastern travelers to the West. Considered in depth are evolutions in mental frameworks and practi...