Volume 2 Relativistic Effects in Atoms and Molecules
Buch, Englisch, 306 Seiten, Paperback, Format (B × H): 152 mm x 229 mm, Gewicht: 449 g
ISBN: 978-1-4612-8044-6
Verlag: Springer US
initiorelativisticmolecularstructurecalculationsinwhichall electrons are explicitly considered. The problem of induding relativistic effects in molecular studies is also addressed in Chapters3 and 4. In Chapter 3, Odd Gropen describes the use of relativistic effective core ix x Preface potentials in calculations on molecular systems involving heavy atoms. This approach can lead to more tractable algorithms than the methods described in Chapter2 and thus significantly extends the range of applications. The use of semiempirical methods has yielded a wealth of informationabouttheinfluenceofrelativityonthechemistryoftheheavier elements. Thisimportantarea is reviewed inChapter4 by Pekka Pyykk6. Finally, inChapter5, Harry M.
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Weitere Infos & Material
1. Relativistic Atomic Structure Calculations.- 1. Methods of Relativistic Atomic Structure Calculation.- 2. Basic Formulas of Relativistic Atomic Structure Theory.- 3. Implementation of the Theory.- 4. Outlook.- References.- 2. Relativistic Molecular Structure Calculations.- 1. Introduction.- 2. Relativistic Molecular Quantum Mechanics.- 3. Relativistic Independent Electron Models.- 4. Electron Correlation.- 5. The Algebraic Approximation.- 6. Conclusions and Future Prospects.- References.- 3. The Relativistic Effective Core Potential Method.- 1. Introduction.- 2. The Effective Core Potential Method.- 3. Relativistic Quantum Mechanics.- 4. The Relativistic Effective Core Potential.- 5. Applications.- 6. Conclusions.- References.- 4. Semiempirical Relativistic Molecular Structure Calculations.- 1. Introduction.- 2. Methods.- 3. Applications.- Appendix A: Where to Find REX Parameters.- Appendix B: The ITEREX 87 Program.- References.- 5. Relativistic Many-Body Perturbation Theory.- 1. Introduction.- 2. Fundamental Problems.- 3. Electron Correlation Methods.- 4. Diagrammatic Many-Body Perturbation Theory.- 5. Relativistic Basis Sets.- 6. A Comparison of Methods.- 7. Basis-Set Studies of Relativistic Many-Body Perturbation Theory.- 8. Summary and Conclusions.- References.- of Previous Volume.- Author Index.
