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Relativistic Electronic Structure Theory, Volume 14 - Part 2. Applications (Hardcover)
Loot Price: R7,723
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Relativistic Electronic Structure Theory, Volume 14 - Part 2. Applications (Hardcover)
Series: Theoretical and Computational Chemistry
Expected to ship within 12 - 17 working days
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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.
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