Relativistic electronic structure theory

書誌事項

Relativistic electronic structure theory

edited by Peter Schwerdtfeger

(Theoretical and computational chemistry, v. 11, 14)

Elsevier, 2002-

  • pt. 1
  • pt. 2

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注記

Pt. 1. Fundamentals -- pt. 2. Applications

"Dedicated to Prof. Pekka Pyykkö on the occasion of his 60th birthday"--T.p. of pt. 1

Includes bibliographical references and indexes

内容説明・目次

巻冊次

pt. 1 ISBN 9780444512499

内容説明

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 interested in this exciting new field find it useful as a textbook, and do not have to rely on a rather large number of specialized papers published in this area.

目次

Chapter 1. Tour Historique Chapter 2. The Dirac Operator Chapter 3. Relativistic Self-Consistent Fields Chapter 4. Nuclear Charge Density Distributions in Quantum Chemistry Chapter 5. Basis Sets for Relativistic Calculations Chapter 6. Post Dirac-Fock-Methods - Electron Correlation Chapter 7. Post Dirac-Fock-Methods - Properties Chapter 8. QED Theory of Atoms Chapter 9. Parity Violation Chapter 10. Relativistic Density Functional Theory: Foundations and Basic Formalism Chapter 11. Two-Component Methods and the Generalized Douglas-Kroll Transformation Chapter 12. Perturbation Theory of Relativistic Effects Chapter 13. Perturbation Theory Based on Quasi-Relativistic Hamiltonians Chapter 14. Relativistic Effective Core Potentials Chapter 15. Relativistic Solid State Theory
巻冊次

pt. 2 ISBN 9780444512994

内容説明

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.

目次

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 PotentialCalculations 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.

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詳細情報

  • NII書誌ID(NCID)
    BA6882256X
  • ISBN
    • 0444512497
    • 0444512993
  • 出版国コード
    ne
  • タイトル言語コード
    eng
  • 本文言語コード
    eng
  • 出版地
    Amsterdam
  • ページ数/冊数
    v.
  • 大きさ
    25 cm
  • 親書誌ID
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