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Relativistic methods for chemists

Author: Maria Barysz; Yasuyuki Ishikawa
Publisher: Dordrecht ; London : Springer, ©2010.
Series: Challenges and advances in computational chemistry and physics, 10.
Edition/Format:   eBook : Document : EnglishView all editions and formats
Summary:
Relativistic Methods for Chemists, written by a highly qualified team of authors, is targeted at both experimentalists and theoreticians interested in the area of relativistic effects in atomic and molecular systems and processes and in their consequences for the interpretation of the heavy element's chemistry.
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Genre/Form: Electronic books
Additional Physical Format: Print version:
Relativistic methods for chemists.
Dordrecht ; London : Springer, ©2010
(OCoLC)430505543
Material Type: Document, Internet resource
Document Type: Internet Resource, Computer File
All Authors / Contributors: Maria Barysz; Yasuyuki Ishikawa
ISBN: 9781402099755 1402099754 9781402099748 1402099746
OCLC Number: 663096251
Description: 1 online resource (xiv, 613 pages) : illustrations.
Contents: Note continued: 2.3. Seventh and Eighth Period Elements --
2.3.1. General --
2.3.2. s-Block Elements --
2.3.3. Superheavy Elements --
2.4. Conclusions --
Acknowledgments --
References --
3. Why do we Need Relativistic Computational Methods? / Jacek Styszynski --
3.1. Introduction --
3.2. Energetic Sturcture and Spectroscopic Constants --
3.2.1. Diatomic Molecules --
3.2.2. Polyatomic Molecules --
3.3. Electric Properties of Molecules --
3.3.1. Electric Properties of Interhalogens --
3.3.2. Electric Field Gradient and Quadrupole Moments --
3.4. Conclusions --
Appendix --
References --
4. Two-Component Relativistic Theories / Maria Barysz --
4.1. Introduction --
4.2. Two-Component Methodology --
4.2.1. Elimination of the Small Component and the Pauli Expansion --
4.2.2. Regular Approximations (RA) --
4.2.3. Unitary Transformations of the Dirac Hamiltonian --
4.2.4. Infinite Order Two-Component (IOTC) Method --
4.3. Interactions --
4.4. Summary and Conclusion --
Acknowledgments --
References --
5. Relativistic Density Functional Theory / Christoph van Wiillen --
5.1. Nonrelativistic Density Functional Theory Basics --
5.2. Relativistic Extension of DFT --
5.3. Relativistic Spin Density Functional Theory: Collinear and Noncollinear Approximation --
5.4. Relativistic Exchange-Correlation Functionals --
5.5. Dirac-Kohn-Sham Implemetations --
5.6. Quasirelativistic Methods --
5.7. Presence, and the Future --
References --
6. Relativistic Pseudopotentials / Michael Dolg --
6.1. Introduction --
6.2. Theoretical Considerations --
6.2.1. Phillips-Kleinman Equation --
6.2.2. Valence Electron Model Hamiltonian for an Atom --
6.2.3. Analytical Form of Non-relativistic Pseudopotentials --
6.2.4. Analytical Form of Scalar-Relativistic Pseudopotentials --
6.2.5. Analytical Form of Relativistic Pseudopotentials. Note continued: 6.2.6. Molecular Pseudopotentials --
6.2.7. Core-Polarization Potentials --
6.2.8. Core-Core/Nucleus Repulsion Corrections --
6.3. Energy-Consistent Pseudopotentials --
6.3.1. Some Historical Aspects --
6.3.2. Method of Parametrization --
6.3.3. Availability of Pseudopotentials and Valence Basic Sets --
6.4. Other Effective Core Potential Methods --
6.4.1. Shape-Consistent Pseudopotentials --
6.4.2. Model Potential Method --
6.4.3. DFT-Based Effective Core Potentials --
6.5. Example: Uranium --
6.5.1. Choice of the Reference Data --
6.5.2. Choice of the Core --
6.5.3. Pseudopotential Adjustment --
6.5.4. Valence Basis Set Optimization --
6.5.5. Calibration and Application --
6.6. Conclusions --
Acknowledgements --
References --
7. Four-Component Electronic Structure Methods / Uzi Kaldor --
7.1. Introduction --
7.2. Four-Component Methodology --
7.2.1. Dirac Equation --
Historical Overview --
7.2.2. QED Hamiltonian --
7.2.3. Particle-Particle Interaction and the No-Virtual-Pair approximation --
7.2.4. NVPA Hamiltonian and Benchmarking of Four-Component Methods --
7.2.5. Standard Four-Component SCF Procedure for Atoms and Molecules --
7.3. NVPA Multi-Root Multi-Reference Fock-Space Coupled Cluster Method --
7.3.1. Basic FSCC Method --
7.3.2. Intermediate Hamiltonian CC Method --
7.4. Applications: Heavy Elements --
7.4.1. When is an Atom "Heavy"? Ionization Potentials of Alkali Atoms --
7.4.2. Gold Atom: Local Maximum of Relativistic Effects --
7.4.3. f2 Levels of Pr3+ : Importance of Dynamic Correlation --
7.4.4. Electron Affinities of Alkali Atoms --
Accuracy at the 1 me V Level --
7.4.5. Electron Afinities in Group 13 --
7.4.6. Properties Other Than Energy: Nuclear Quadrupole Moments --
7.5. Applications: Superheavy Elements --
7.5.1. Ground State Configuration of Roentgenium (Elll). Note continued: 7.5.2. Ground State of Rutherfordium --
Relativity vs. Correlation --
7.5.3. Eka-Lead (Element 114) --
How Inert is it? --
7.5.4. Electronic Spectrum of Nobelium (Z = 102) and Lawrencium (Z = 103) --
7.5.5. Can a Rare Gas Atom Bind an Electron? --
7.5.6. Adsorption of Superheavy Atoms on Surfaces-Identifying and Characterizing New Elements --
7.6. Directions for Future Development --
7.6.1. Beyond Standard Four-Component Hartree-Fock Method: the QED-SCF Procedure --
7.6.2. Beyond NVPA: QED Many-Body Description and the Covariant Evolution Operator Approach --
7.6.3. Generalized Fock Space. Double Fock-Space CC --
7.7. Summary and Conclusion --
Acknowledgments --
References --
8. Effects of Relativity in Materials Science: Core Electron Spectra / R. Broer --
8.1. Intoduction --
8.2. Computational Methods --
8.3. X-Ray Photoelectron Spectra --
8.4. X-Ray Absorption and Electron Energy Loss Spectra --
8.5. Summary --
Acknowledgments --
References --
9. Relativistic Symmetries in the Electronic Structure and Properties of Molecules / Jerzy Lesczynski --
9.1. Introduction --
9.2. Spin-Orbit Interaction and Double Group --
9.3. Double Groups and Relativistici Treatment of Molecules --
9.3.1. Diatomic Systems --
9.3.2. Polyatomic Systems --
9.4. Applications of Double Group Symmetry in Calculating Molecular Properties --
9.4.1. Diatomics --
9.4.2. Polyatomic Systems --
9.5. Time Reversal --
9.5.1. Parity --
9.5.2. Charge Conjugation --
9.5.3. CPT Theorem and Concept of Time Reversal --
9.5.4. Properties of T and its Implication in Molecular Properties --
9.5.5. Time Reversal in Group Theory --
9.6. Concluding Remarks --
Acknowledgements --
Appendix --
References --
10. Relativistic Sring-Based Electron Correlation Methods / Timo Fleig --
10.1. Introduction --
10.2. General Principles --
10.2.1. Time-Reversal Symmetry. Note continued: 10.2.2. Kramers-Paired Spinors --
10.2.3. Integrals Over Kramers-Paired Spinors --
10.2.4. Double Group Symmetry --
10.2.5. Generalized Active Spaces --
10.3. Many-Particle Wavefunctions --
10.3.1. Spinor Strings --
10.3.2. Relativistic Excitation Classes --
10.4. Wavefunction-Based Electron Correlation Methods --
10.4.1. Hamiltonian Operators --
10.4.2. Configuration Interaction --
10.4.3. Multi-Configuration SCF --
10.4.4. Coupled Cluster --
10.5. Sample Applications --
10.5.1. Tl2 Ground and Excited States --
10.5.2. Br2/2+ --
10.5.3. I3 and I3 --
10.6. Concluding Remarks --
Acknowledgements --
References --
11. Electronic Structure and Chemistry of the Heaviest Elements / V. Pershina --
11.1. Introduction --
11.2. Production and Identification of the Heaviest Elements --
11.3. Experimentla Chemical Studies --
11.3.1. Gas-Phase Chemistry --
11.3.2. Liquid-Phase Chemistry --
11.4. Theoretical Studies --
11.4.1. Role of Theoretical Studies --
11.4.2. Relativistic and QED Effects on Atomic Electronic Shells of the Heaviest Elements --
11.5. Relativistic Quantum Chemical Methods --
11.5.1. Atomic Codes --
11.5.2. Moledcular Methods --
11.6. Atomic Properties of the Heaviest Elements and Relativistic Effects --
11.6.1. Electronic Configurations --
11.6.2. Ionization Potentials, Electron Affinities and Stable Oxidation States --
11.6.3. Atomic/Ionic/Covalent Radii and Polarizability --
11.7. GAS-Phase Chemistry --
11.7.1. Rf Through HS --
11.7.2. Rg --
11.7.3. Element 112 --
11.7.4. Element 113 --
11.7.5. Element 114 --
11.7.6. Element 115-118 --
11.7.7. Elements with Z> 118 --
11.7.8. Summary of Predictions of Volatility of the Heaviest Elements and Their Compounds --
11.8. Aqueous Chemistry --
11.8.1. Redox Potentials and Reduction Experiments. Note continued: 11.8.2. Complex Formation and Extraction by Liquid Chromatography --
11.8.3. Summary of Predictions of the Complex Formation --
11.9. Summary and Outlook --
Acknowledgements --
Refernces --
12. Relativistic Effects on Magnetic Resonance Parameters and Other Properties of Inorganic Molecules and Metal Complexes / Jachen Autschbach --
12.1. Introduction --
12.2. Computing Molecular Properties --
12.2.1. Relativistic Methods in Quantum Chemistry --
12.2.2. Molecular Response Properties: A Brief Survey. Energy and Quasi-Energy Perturbations --
12.2.3. Resonance: Computation of Excitation Spectra --
12.2.4. Examples of Response Properties --
12.2.5. Perturbation Operators --
12.2.6. Hyperfine Operators: from Four to Two to One Component and the Nonrelativistic Limit --
12.2.7. Where in the Molecule Do the Properties "Originate" from? --
12.3. Benchmark Data and Case Studies --
12.3.1. NMR Parameters --
12.3.2. Electron Paramagnetic Resonance --
12.3.3. Electric Field Gradients (EFGs) --
12.3.4. Dipole Moments, Polarizabilities, and Linear-Response Based Computations of Excitation Energies --
12.4. Concluding Remarks --
Acknowledgements --
References.
Series Title: Challenges and advances in computational chemistry and physics, 10.
Responsibility: edited by Maria Barysz, Yasuyuki Ishikawa.

Abstract:

This book covers relativistic effects in atomic and molecular systems and processes as well as their consequences for the interpretation of the heavy element's chemistry. It details theory and  Read more...

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