| Description |
1 online resource |
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text txt rdacontent |
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computer c rdamedia |
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online resource cr rdacarrier |
| Summary |
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. |
| Contents |
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. |
| Note |
Print version record. |
| Subject |
Quantum chemistry.
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Electronic structure.
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Relativistic quantum theory.
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Chimie quantique.
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Structure électronique.
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Théorie quantique relativiste.
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Electronic structure
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Quantum chemistry
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Relativistic quantum theory
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Estrutura eletrônica.
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Química quântica.
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| Genre/Form |
Festschriften
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Festschriften.
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| Added Author |
Pyykkö, Pekka, 1941-
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Schwerdtfeger, Peter.
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| Other Form: |
Print version: Relativistic electronic structure theory. Pt. 2, Applications (dedicated to Prof. Pekka Pyykkö on the occasion of his 60th birthday). Amsterdam ; London : Elsevier, 2004 0444512993 9780444512994 (OCoLC)59270328 |
| ISBN |
9780444512994 |
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0444512993 |
| Standard No. |
AU@ 000060844945 |
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DEBBG BV039828710 |
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DEBBG BV042313931 |
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DEBSZ 367769484 |
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DEBSZ 482355557 |
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GBVCP 588451673 |
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NZ1 12433582 |
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NZ1 15188898 |
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AU@ 000072990042 |
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